(3R,4R)-N-[(4-chlorophenyl)(phenyl)methyl]-4-hydroxy-1-methylpiperidine-3-carboxamide

• ChemBase编号: 373945
• 分子式: C20H23ClN2O2
• 平均质量: 358.86182
• 单一同位素质量: 358.14480567
• SMILES: C(=O)([C@@H]1CN(CC[C@H]1O)C)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)[C@@H]1CN(C)CC[C@H]1O
• InChI: InChI=1S/C20H23ClN2O2/c1-23-12-11-18(24)17(13-23)20(25)22-19(14-5-3-2-4-6-14)15-7-9-16(21)10-8-15/h2-10,17-19,24H,11-13H2,1H3,(H,22,25)/t17-,18-,19?/m1/s1
• InChIKey: NLJZXKUGBFALSU-PWCSWUJKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-N-[(4-chlorophenyl)(phenyl)methyl]-4-hydroxy-1-methylpiperidine-3-carboxamide
• IUPAC传统名: (3R,4R)-N-[(4-chlorophenyl)(phenyl)methyl]-4-hydroxy-1-methylpiperidine-3-carboxamide
• 别名: (3R*,4R*)-N-[(4-chlorophenyl)(phenyl)methyl]-4-hydroxy-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.627168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.27775106
• LogD (pH = 7.4): 1.4623028
• Log P: 2.645074
• 摩尔折射率: 100.107 cm^3
• 极化性: 39.132687 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 3.02
• LOG S: -3.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4