N-[4-(3-methylphenyl)phenyl]-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 369042
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: C(=O)(N1CCC(C(=O)Nc2ccc(c3cc(ccc3)C)cc2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1ccc[nH]1)Nc1ccc(cc1)c1cccc(c1)C
• InChI: InChI=1S/C24H25N3O2/c1-17-4-2-5-20(16-17)18-7-9-21(10-8-18)26-23(28)19-11-14-27(15-12-19)24(29)22-6-3-13-25-22/h2-10,13,16,19,25H,11-12,14-15H2,1H3,(H,26,28)
• InChIKey: YAICZVOBIFOIGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-methylphenyl)phenyl]-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[4-(3-methylphenyl)phenyl]-1-(1H-pyrrole-2-carbonyl)piperidine-4-carboxamide
• 别名: N-(3'-methylbiphenyl-4-yl)-1-(1H-pyrrol-2-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.560842
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9391828
• LogD (pH = 7.4): 3.9391825
• Log P: 3.9391828
• 摩尔折射率: 116.4027 cm^3
• 极化性: 44.71409 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -4.14
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4