1-cyclopropyl-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 643997
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(CC(C(=O)NCc2ccc(N3C(=O)CCC3)cc2)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H25N3O3/c24-18-2-1-11-22(18)16-6-3-14(4-7-16)12-21-20(26)15-5-10-19(25)23(13-15)17-8-9-17/h3-4,6-7,15,17H,1-2,5,8-13H2,(H,21,26)
• InChIKey: ZRHJGQXCCWGRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-6-oxo-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-cyclopropyl-6-oxo-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.376539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40283778
• LogD (pH = 7.4): 0.4028379
• Log P: 0.4028379
• 摩尔折射率: 97.2584 cm^3
• 极化性: 37.55043 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.19
• LOG S: -3.02
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5