2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 502680
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C22H34N4O/c1-2-3-9-22-23-16-20(24-22)17-25-13-14-26(21(18-25)11-15-27)12-10-19-7-5-4-6-8-19/h4-8,16,21,27H,2-3,9-15,17-18H2,1H3,(H,23,24)
• InChIKey: KYVUELLBDCAXGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2-phenylethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 13.2856245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7726427
• LogD (pH = 7.4): 1.7609955
• Log P: 2.880261
• 摩尔折射率: 111.5485 cm^3
• 极化性: 43.480564 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.78
• LOG S: -2.88
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8