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

• ChemBase编号: 360839
• 分子式: C24H33ClN4O
• 平均质量: 428.99802
• 单一同位素质量: 428.23428938
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2nc([nH]c2)CCCC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C24H33ClN4O/c1-2-3-6-22-26-15-21(28-22)17-29-13-4-5-18(16-29)14-27-23(30)24(11-12-24)19-7-9-20(25)10-8-19/h7-10,15,18H,2-6,11-14,16-17H2,1H3,(H,26,28)(H,27,30)
• InChIKey: WLORZLFPILEHQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.275525
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2309551
• LogD (pH = 7.4): 3.7931647
• Log P: 4.1962233
• 摩尔折射率: 121.6477 cm^3
• 极化性: 47.41473 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.9
• LOG S: -5.74
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7