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

• ChemBase编号: 831087
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3ccc(c4cc(ccc4)C)cc3)CC2)c([nH]cc1)C
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)c1cc[nH]c1C
• InChI: InChI=1S/C25H27N3O2/c1-17-4-3-5-21(16-17)19-6-8-22(9-7-19)27-24(29)20-11-14-28(15-12-20)25(30)23-10-13-26-18(23)2/h3-10,13,16,20,26H,11-12,14-15H2,1-2H3,(H,27,29)
• InChIKey: NWZXUNABLNGYMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954982
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.218743
• LogD (pH = 7.4): 4.218743
• Log P: 4.218743
• 摩尔折射率: 121.6749 cm^3
• 极化性: 46.47952 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: 3.3
• LOG S: -4.95
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4