2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 516814
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C18H34N4O/c1-5-18-19-15(4)17(20-18)13-21-9-10-22(8-6-14(2)3)16(12-21)7-11-23/h14,16,23H,5-13H2,1-4H3,(H,19,20)
• InChIKey: QISRHAQKKWOHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.448547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6897953
• LogD (pH = 7.4): -0.18973409
• Log P: 1.5588069
• 摩尔折射率: 96.3923 cm^3
• 极化性: 37.556 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.83
• LOG S: -2.01
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6