1-(4-chlorophenyl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 782477
• 分子式: C22H31ClN2O
• 平均质量: 374.94734
• 单一同位素质量: 374.2124913
• SMILES: C1(CC1)(C(=O)NCC1CN(C2CCCCC2)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)NCC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C22H31ClN2O/c23-19-10-8-18(9-11-19)22(12-13-22)21(26)24-15-17-5-4-14-25(16-17)20-6-2-1-3-7-20/h8-11,17,20H,1-7,12-16H2,(H,24,26)
• InChIKey: XXNGTJSEYIWZRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(1-cyclohexylpiperidin-3-yl)methyl]cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(1-cyclohexyl-3-piperidinyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.19907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1247104
• LogD (pH = 7.4): 1.9284217
• Log P: 4.595281
• 摩尔折射率: 107.3471 cm^3
• 极化性: 42.199932 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 4.2
• LOG S: -5.3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5