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Chemistry
Heterocyclic Building Blocks
Piperidines
tert-Butyl 4-(piperidin-4-ylmethyl)piperidine-1-carboxylate
Chemistry
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[ CAS No. 879883-54-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 879883-54-2
Chemical Structure| 879883-54-2
Structure of 879883-54-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 879883-54-2 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 879883-54-2 ]

Product Details of [ 879883-54-2 ]

CAS No. :879883-54-2 MDL No. :MFCD15474945
Formula : C16H30N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JFKOSNRSLHVFMJ-UHFFFAOYSA-N
M.W : 282.42 Pubchem ID :49761197
Synonyms :

Calculated chemistry of [ 879883-54-2 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 90.04
TPSA : 41.57 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.63
Log Po/w (XLOGP3) : 2.71
Log Po/w (WLOGP) : 2.26
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 2.68

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.97
Solubility : 0.304 mg/ml ; 0.00108 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.164 mg/ml ; 0.00058 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.369 mg/ml ; 0.00131 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.62

Safety of [ 879883-54-2 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 879883-54-2 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 879883-54-2 ]

[ 879883-54-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 333986-17-7 ]
  • [ 879883-54-2 ]
YieldReaction ConditionsOperation in experiment
79% With platinum(IV) oxide; hydrogen; acetic acid; In ethanol; at 20℃; under 2585.81 Torr; for 54h; To a solution of <strong>[333986-17-7]tert-butyl 4-(4-pyridylmethyl)piperidine-1-carboxylate</strong> (5.80 g, 20.9 mmol) in EtOH (100 mL) and HOAc (1.26 g, 20.9 mmol) was added PtO2 (1.02 g, 4.48 mmol) at 20 C. The reaction mixture was stirred at 20 C. for 54 hours under H2 (50 Psi). On completion, the reaction mixture was filtered with celite and the filtrate was concentrated in vacuo to give the title compound (4.68 g, 79% yield) as black oil. 1H NMR (400 MHz, CDCl3) delta 4.26-4.00 (m, 4H), 3.16 (d, J=9.6 Hz, 2H), 2.70-2.60 (m, 3H), 1.69 (d, J=12.8 Hz, 2H), 1.65-1.56 (m, 2H), 1.54-1.46 (m, 2H), 1.44 (s, 9H), 1.29-1.20 (m, 2H), 1.20-1.13 (m, 2H), 1.11-0.97 (m, 2H); LC-MS (ESI+) m/z 283.0 (M+H)+.
With hydrogen; acetic acid;platinum(IV) oxide; In ethanol; under 2585.81 Torr; for 18h; Description 2; 1 ,1 -Dimethylethyl 4-(4-piperidinylmethyl)-1 -piperidinecarboxylate (D2); 1 ,1-Dimethylethyl 4-(4-pyridinylmethyl)-1-piperidinecarboxylate (may be prepared as described in Description 1 ) (11.4g) was dissolved in ethanol (200ml) and acetic acid (2.36ml). Platinum oxide (2g) was added under a blanket of argon, and the reaction shaken under hydrogen at 50psi for 18h. After carefully filtering off the platinum catalyst, the solvent was evaporated and the residue redissolved in ethyl acetate (50ml) and washed with saturated sodium hydrogen carbonate solution (50ml). The aqueous phase was extracted into ethyl acetate (2chi50ml) and the combined organics dried (Na2SO4) and evaporated to give the title compound (D2) as white solid (9.4g).
Reference： [1]Patent: US2019/192668,2019,A1 .Location in patent: Paragraph 4219; 4221
[2]Patent: WO2020/113233,2020,A1 .Location in patent: Paragraph 001956; 001959; 001960
[3]Patent: WO2006/29906,2006,A1 .Location in patent: Page/Page column 14
  • 2
  • [ 879883-54-2 ]
  • [ 85953-29-3 ]
  • tert-butyl 4-((1-(3-chloro-4-(methoxycarbonyl)phenyl)piperidin-4-yl)methyl)piperidine-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
578 mg With caesium carbonate; In dimethyl sulfoxide; at 120℃; for 1.0h;Inert atmosphere; Microwave irradiation; Step 1 : tert-butyl 4-((l-(3-chloro-4-(methoxycarbonyl)phenyl)piperidin-4-yl)methyl)piperidine- 1-carboxylate A mixture of <strong>[85953-29-3]methyl 2-chloro-4-fluorobenzoate</strong> (367 mg, 1.95 mmol), tert-butyl 4-(piperidin-4- y lmethyl)piperi dine- 1-carboxy late (500 mg, 1.77 mmol), and CS2CO3 (1269 mg, 3.89 mmol) in DMSO (8.8 ml) was degassed by bubbling with N2 and heated at 120C for lh under microwave condition. The mixture was diluted with EtOAc-H20, and the aq. layer was extracted with EtOAc (3x). The combined organic fractions were dried over Na2SC>4, filtered and the solvent was evaporated under reduced pressure. The reaction mixture was purified by ISCO column chromatography (silica gel ISCO 40 g prepacked column, eluting with 0-100% EtOAc/Hexane) to give the title compound (578 mg). LCMS m/z (M+H): Calc'd 451.2, found 451.4.
Reference： [1]Patent: WO2017/95758,2017,A1 .Location in patent: Page/Page column 101-102
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