1-(2-cyclopentylacetyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 657453
• 分子式: C26H32N2O2
• 平均质量: 404.54448
• 单一同位素质量: 404.24637827
• SMILES: N1(C(=O)CC2CCCC2)CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CC1CCCC1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C26H32N2O2/c1-19-5-4-8-23(17-19)21-9-11-24(12-10-21)27-26(30)22-13-15-28(16-14-22)25(29)18-20-6-2-3-7-20/h4-5,8-12,17,20,22H,2-3,6-7,13-16,18H2,1H3,(H,27,30)
• InChIKey: PUIURVTYMNSJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclopentylacetyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-cyclopentylacetyl)-N-[4-(3-methylphenyl)phenyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylacetyl)-N-(3'-methyl-4-biphenylyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993863
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9426575
• LogD (pH = 7.4): 4.942658
• Log P: 4.942658
• 摩尔折射率: 122.2722 cm^3
• 极化性: 47.9648 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 4.3
• LOG S: -7.01
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5