(3S,5R)-5-(azepane-1-carbonyl)-N-(4-methylphenyl)piperidine-3-carboxamide

• ChemBase编号: 378435
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)N1CCCCCC1
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)N1CCCCCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H29N3O2/c1-15-6-8-18(9-7-15)22-19(24)16-12-17(14-21-13-16)20(25)23-10-4-2-3-5-11-23/h6-9,16-17,21H,2-5,10-14H2,1H3,(H,22,24)/t16-,17+/m0/s1
• InChIKey: REQKAEYWPWZSAW-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(azepane-1-carbonyl)-N-(4-methylphenyl)piperidine-3-carboxamide
• IUPAC传统名: (3S,5R)-5-(azepane-1-carbonyl)-N-(4-methylphenyl)piperidine-3-carboxamide
• 别名: (3S*,5R*)-5-(azepan-1-ylcarbonyl)-N-(4-methylphenyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.323894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7369822
• LogD (pH = 7.4): 0.7394238
• Log P: 2.2978592
• 摩尔折射率: 100.6843 cm^3
• 极化性: 38.50612 Å^3
• 极化表面积: 61.44 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: 2.7
• LOG S: -4.01
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3