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

• ChemBase编号: 551979
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)c2c(c3ncc[nH]3)cccc2)CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)C(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H28N4O2/c1-15(2)13-23-10-11-24(14-16(23)7-12-25)20(26)18-6-4-3-5-17(18)19-21-8-9-22-19/h3-6,8-9,15-16,25H,7,10-14H2,1-2H3,(H,21,22)
• InChIKey: CUIGZAKADSDOLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354307
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2971697
• LogD (pH = 7.4): 0.98973435
• Log P: 1.698586
• 摩尔折射率: 113.6084 cm^3
• 极化性: 40.076298 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.11
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6