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

• ChemBase编号: 717520
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: n1c(c[nH]c1C)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C15H28N4O/c1-12(2)9-19-6-5-18(11-15(19)4-7-20)10-14-8-16-13(3)17-14/h8,12,15,20H,4-7,9-11H2,1-3H3,(H,16,17)
• InChIKey: VRALWMWOZJZRCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5816562
• LogD (pH = 7.4): -1.1119515
• Log P: 0.5217567
• 摩尔折射率: 82.0962 cm^3
• 极化性: 32.104137 Å^3
• 极化表面积: 55.39 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: 1.64
• LOG S: -0.47
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5