N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(piperidin-3-yl)benzamide

• ChemBase编号: 665027
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)c2cc(C3CNCCC3)ccc2)cc1
• Canonical SMILES: O=C(c1cccc(c1)C1CCCNC1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C23H27N3O2/c27-22-7-3-13-26(22)21-10-8-17(9-11-21)15-25-23(28)19-5-1-4-18(14-19)20-6-2-12-24-16-20/h1,4-5,8-11,14,20,24H,2-3,6-7,12-13,15-16H2,(H,25,28)
• InChIKey: FHBHFVOCAPZAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}-3-(piperidin-3-yl)benzamide
• 别名: N-[4-(2-oxopyrrolidin-1-yl)benzyl]-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.98708
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.93230486
• LogD (pH = 7.4): -0.18995053
• Log P: 2.2838333
• 摩尔折射率: 110.8639 cm^3
• 极化性: 42.351933 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5