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CAS No. : | 1209319-87-8 | MDL No. : | MFCD11109902 |
Formula : | C13H22N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CYBYEGNEBRILCO-UHFFFAOYSA-N |
M.W : | 270.32 | Pubchem ID : | 45489896 |
Synonyms : |
|
Num. heavy atoms : | 19 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.85 |
Num. rotatable bonds : | 3 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 77.33 |
TPSA : | 67.87 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.0 cm/s |
Log Po/w (iLOGP) : | 2.62 |
Log Po/w (XLOGP3) : | 1.33 |
Log Po/w (WLOGP) : | 1.12 |
Log Po/w (MLOGP) : | 1.18 |
Log Po/w (SILICOS-IT) : | 0.91 |
Consensus Log Po/w : | 1.43 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.16 |
Solubility : | 1.89 mg/ml ; 0.00698 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.36 |
Solubility : | 1.19 mg/ml ; 0.0044 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -2.0 |
Solubility : | 2.67 mg/ml ; 0.00989 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.11 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* 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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: n-butyllithium / tetrahydrofuran / 1 h / -78 °C / Inert atmosphere 1.2: 9 h / -78 - 25 °C / Inert atmosphere 2.1: hydrogen / methanol / 10 h / 40 °C / 2585.81 Torr |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogen; In methanol; at 40℃; under 2585.81 Torr; for 10h; | 4-(Cyanomethyl)-4-hydroxy-piperidine-1- formic acid tert-butyl ester (800.00 mg, 3.33 mmol) was dissolved in methanol (20 mL), added with Boc2O (2.91 g, 13.32 mmol)and then added with Raney nickel (0.1 g). The reaction system was vacuumed, displaced with nitrogen gas three times and with hydrogen gas three times. The reaction mixture was stirred under hydrogen atmosphere (50 psi) at 40 C for 10 hours. TLC showed that new products appeared and the raw materials were completely consumed. The reaction solution was filtered with methanol (20 mL), concentrated, separated and purified by column chromatography (PE: EA = 5:1 to 2:1) to give compound 11B. 1H NMR (400MHz, deuterated chloroform) delta = 4.92 (br s, 1H), 3.79 (br s, 2H), 3.30 (q, J=6.4 Hz, 2H), 3.18 (br t, J=11.4 Hz, 2H), 1.65 - 1.57 (m, 4H), 1.52 (br dd, J=4.4, 11.4 Hz, 2H), 1.44 (s, 9H). |
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