1-(4-chlorophenyl)-N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide

• ChemBase编号: 677121
• 分子式: C23H31ClN4O
• 平均质量: 414.97144
• 单一同位素质量: 414.21863931
• SMILES: C1(CC1)(C(=O)NCC1CN(Cc2[nH]c(nc2C)CC)CCC1)c1ccc(cc1)Cl
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCCC(C1)CNC(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H31ClN4O/c1-3-21-26-16(2)20(27-21)15-28-12-4-5-17(14-28)13-25-22(29)23(10-11-23)18-6-8-19(24)9-7-18/h6-9,17H,3-5,10-15H2,1-2H3,(H,25,29)(H,26,27)
• InChIKey: XEKRVZDBMMKSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperidin-3-yl}methyl)cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-3-piperidinyl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.340374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.30502653
• LogD (pH = 7.4): 2.4752772
• Log P: 3.2769854
• 摩尔折射率: 117.4369 cm^3
• 极化性: 45.49776 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -5.55
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6