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[ CAS No. 387827-25-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 387827-25-0
Chemical Structure| 387827-25-0
Chemical Structure| 387827-25-0
Structure of 387827-25-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 387827-25-0 ]

CAS No. :387827-25-0 MDL No. :MFCD13192131
Formula : C13H18N2O Boiling Point : -
Linear Structure Formula :- InChI Key :PHIHJBHFVGHXKT-UHFFFAOYSA-N
M.W : 218.29 Pubchem ID :22048943
Synonyms :

Calculated chemistry of [ 387827-25-0 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.46
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 69.55
TPSA : 41.13 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) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.54
Log Po/w (MLOGP) : 1.72
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 1.8

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.17
Solubility : 1.46 mg/ml ; 0.0067 mol/l
Class : Soluble
Log S (Ali) : -1.9
Solubility : 2.76 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.0
Solubility : 0.0218 mg/ml ; 0.0000998 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 387827-25-0 ]

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 [ 387827-25-0 ]

* 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 [ 387827-25-0 ]

[ 387827-25-0 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 387827-25-0 ]
  • [ 939-52-6 ]
  • N-{3-[1-(4-oxo-4-phenylbutyl)-4-piperidinyl]phenyl}acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
71% With potassium carbonate; N-ethyl-N,N-diisopropylamine In 1,4-dioxane for 16h; Heating;
  • 2
  • [ 387827-25-0 ]
  • [ 40877-09-6 ]
  • N-(3-{1-[4-(4-chlorophenyl)-4-oxobutyl]-4-piperidinyl}phenyl)acetamide [ No CAS ]
  • 3
  • [ 387827-25-0 ]
  • [ 954-81-4 ]
  • [ 1603881-14-6 ]
YieldReaction ConditionsOperation in experiment
61% With sodium carbonate; In N,N-dimethyl-formamide; at 70℃; for 18h; General procedure: N-(3-{1-[2-(1,3-Dioxoisoindolin-2-yl)ethyl]piperidin-4-yl}phenyl)acetamide (7a) N-[3-(Piperidin-4-yl) phenyl]-acetamide (6, 600 mg, 2.36 mmol), N-(2-bromoethyl)-phthalimide (720 mg, 2.83 mmol), and sodium carbonate(979 mg, 7.08 mmol) were dissolved in DMF (10 mL). After being stirred at 70C for 18 h, the mixture was diluted with water (50 mL), and extracted with ethyl acetate (50 mL×2). The organic layer was washed with brine, dried over anhydrous sodium sulfate, and concentrated in vacuo, giving a residue that was subjected to column chromatography on silica gel (10% MeOH-CH2Cl2) to afford the title compound.
  • 4
  • [ 387827-18-1 ]
  • [ 387827-25-0 ]
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