(3R,5R)-N-[(3-phenylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 821245
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCc2cc(c3ccccc3)ccc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-23(21-14-22(17-25-16-21)24(29)27-11-4-5-12-27)26-15-18-7-6-10-20(13-18)19-8-2-1-3-9-19/h1-3,6-10,13,21-22,25H,4-5,11-12,14-17H2,(H,26,28)/t21-,22-/m1/s1
• InChIKey: KHFNJJWHOZMFSX-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[(3-phenylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[(3-phenylphenyl)methyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-(biphenyl-3-ylmethyl)-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.799235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7856092
• LogD (pH = 7.4): 0.6904962
• Log P: 2.2494304
• 摩尔折射率: 114.6315 cm^3
• 极化性: 45.884323 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.53
• LOG S: -4.21
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5