1-(4-chlorophenyl)-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 784047
• 分子式: C22H28ClN3O3
• 平均质量: 417.92902
• 单一同位素质量: 417.18191945
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)CN2C(=O)CCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C22H28ClN3O3/c23-18-7-5-17(6-8-18)22(9-10-22)21(29)24-13-16-3-1-11-25(14-16)20(28)15-26-12-2-4-19(26)27/h5-8,16H,1-4,9-15H2,(H,24,29)
• InChIKey: JJSKYBDHZYLDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.916263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3683006
• LogD (pH = 7.4): 1.3683007
• Log P: 1.3683007
• 摩尔折射率: 111.1996 cm^3
• 极化性: 43.132107 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.47
• LOG S: -3.6
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6