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

• ChemBase编号: 335762
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C18H34N4O/c1-4-5-6-18-19-11-16(20-18)13-21-8-9-22(12-15(2)3)17(14-21)7-10-23/h11,15,17,23H,4-10,12-14H2,1-3H3,(H,19,20)
• InChIKey: FNWRTBPCWJDDHS-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-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-isobutyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.28564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8952214
• LogD (pH = 7.4): 0.4961185
• Log P: 2.11143
• 摩尔折射率: 95.9251 cm^3
• 极化性: 37.632847 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -1.55
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6