2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 562909
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(c[nH]c1C)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H28N4O/c1-13(2)4-6-20-8-7-19(12-16(20)5-9-21)11-15-10-17-14(3)18-15/h4,10,16,21H,5-9,11-12H2,1-3H3,(H,17,18)
• InChIKey: FKHXLCLVMVTHCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(3-methylbut-2-en-1-yl)piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methyl-2-buten-1-yl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.441153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8015063
• LogD (pH = 7.4): -0.21593548
• Log P: 0.63869965
• 摩尔折射率: 87.4702 cm^3
• 极化性: 33.70698 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: 1.89
• LOG S: -1.18
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6