N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylpiperidine-4-carboxamide

• ChemBase编号: 754931
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N(C(=O)C1(CCNCC1)C)[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(C1(C)CCNCC1)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-21(12-14-22-15-13-21)20(25)23-18(16-8-4-2-5-9-16)19(24)17-10-6-3-7-11-17/h2-11,18-19,22,24H,12-15H2,1H3,(H,23,25)/t18-,19+/m0/s1
• InChIKey: QATSKDUHFYHXEV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylpiperidine-4-carboxamide
• 别名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-4-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.21289
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.49355793
• LogD (pH = 7.4): 0.11106157
• Log P: 2.7313583
• 摩尔折射率: 99.1531 cm^3
• 极化性: 39.127678 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.06
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5