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

• ChemBase编号: 685330
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2ncc[nH]2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H25ClN4O/c21-17-5-3-16(4-6-17)20(7-8-20)19(26)24-12-15-2-1-11-25(13-15)14-18-22-9-10-23-18/h3-6,9-10,15H,1-2,7-8,11-14H2,(H,22,23)(H,24,26)
• InChIKey: WYHBZJCMSDKWOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.616122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0092268
• LogD (pH = 7.4): 2.2988136
• Log P: 2.4751801
• 摩尔折射率: 103.2273 cm^3
• 极化性: 40.13075 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.04
• LOG S: -3.93
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6