1-(4-chlorophenyl)-N-{[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 859170
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: C1(CC1)(C(=O)NCC1CN(C(=O)c2[nH]ccc2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H24ClN3O2/c22-17-7-5-16(6-8-17)21(9-10-21)20(27)24-13-15-3-2-12-25(14-15)19(26)18-4-1-11-23-18/h1,4-8,11,15,23H,2-3,9-10,12-14H2,(H,24,27)
• InChIKey: WSJLDGBSTAIVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[1-(1H-pyrrole-2-carbonyl)piperidin-3-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[1-(1H-pyrrol-2-ylcarbonyl)piperidin-3-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.727987
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8769643
• LogD (pH = 7.4): 2.8769643
• Log P: 2.8769646
• 摩尔折射率: 105.9109 cm^3
• 极化性: 40.50745 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 0.63
• LOG S: -2.55
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5