1-(4-chlorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}cyclohexane-1-carboxamide

• ChemBase编号: 827619
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C1(C(=O)NC[C@H]2[C@H](O)CNCC2)(c2ccc(cc2)Cl)CCCCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1CNC(=O)C1(CCCCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H27ClN2O2/c20-16-6-4-15(5-7-16)19(9-2-1-3-10-19)18(24)22-12-14-8-11-21-13-17(14)23/h4-7,14,17,21,23H,1-3,8-13H2,(H,22,24)/t14-,17+/m0/s1
• InChIKey: PLHSBUYNDFTVRX-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}cyclohexane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}cyclohexane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.428098
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.4885601
• LogD (pH = 7.4): 0.66750765
• Log P: 2.6717649
• 摩尔折射率: 96.2027 cm^3
• 极化性: 38.02646 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.42
• LOG S: -3.83
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4