4-hydroxy-1-methyl-N-[(1R,2S)-2-phenylcyclohexyl]piperidine-4-carboxamide

• ChemBase编号: 541786
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: C(=O)(N[C@H]1[C@H](c2ccccc2)CCCC1)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-21-13-11-19(23,12-14-21)18(22)20-17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-4,7-8,16-17,23H,5-6,9-14H2,1H3,(H,20,22)/t16-,17+/m0/s1
• InChIKey: NIBVTGMAEAOEFU-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-N-[(1R,2S)-2-phenylcyclohexyl]piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-1-methyl-N-[(1R,2S)-2-phenylcyclohexyl]piperidine-4-carboxamide
• 别名: 4-hydroxy-1-methyl-N-[(1R*,2S*)-2-phenylcyclohexyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.73524
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.83952206
• LogD (pH = 7.4): 0.9280839
• Log P: 1.9291403
• 摩尔折射率: 92.1365 cm^3
• 极化性: 36.165752 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.63
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3