N-(3-phenylphenyl)-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 832494
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)Nc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCCC1)Nc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(25-13-4-5-14-25)19-11-15-26(16-12-19)23(28)24-21-10-6-9-20(17-21)18-7-2-1-3-8-18/h1-3,6-10,17,19H,4-5,11-16H2,(H,24,28)
• InChIKey: MTDFGGJZEBNKDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-phenylphenyl)-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-(3-phenylphenyl)-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• 别名: N-biphenyl-3-yl-4-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.280848
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0913053
• LogD (pH = 7.4): 3.0913053
• Log P: 3.0913057
• 摩尔折射率: 112.0658 cm^3
• 极化性: 43.628986 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3