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

• ChemBase编号: 491710
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N1CC(c2cc(ccc2)C)CCC1)Nc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: Cc1cccc(c1)C1CCCN(C1)C(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C23H27N3O2/c1-17-5-2-6-18(15-17)19-7-3-13-25(16-19)23(28)24-20-9-11-21(12-10-20)26-14-4-8-22(26)27/h2,5-6,9-12,15,19H,3-4,7-8,13-14,16H2,1H3,(H,24,28)
• InChIKey: SVZXVRPCVHNZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 3-(3-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• 别名: 3-(3-methylphenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.549287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5161066
• LogD (pH = 7.4): 3.5161061
• Log P: 3.5161066
• 摩尔折射率: 112.0151 cm^3
• 极化性: 42.16992 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: 3.13
• LOG S: -4.62
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3