1-[(4-chlorophenyl)methyl]-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperazine

• ChemBase编号: 446563
• 分子式: C21H29ClN4
• 平均质量: 372.93476
• 单一同位素质量: 372.20807463
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C21H29ClN4/c22-19-7-5-18(6-8-19)15-25-9-11-26(12-10-25)16-20-14-23-21(24-20)13-17-3-1-2-4-17/h5-8,14,17H,1-4,9-13,15-16H2,(H,23,24)
• InChIKey: DFANLDQSBNLILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperazine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperazine
• 别名: 1-(4-chlorobenzyl)-4-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 13.259245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.66515
• LogD (pH = 7.4): 3.7783844
• Log P: 4.0338817
• 摩尔折射率: 108.1178 cm^3
• 极化性: 42.21227 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.49
• LOG S: -3.04
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6