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

• ChemBase编号: 398383
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C21H32N4O/c1-4-21-22-17(3)20(23-21)15-24-10-11-25(19(14-24)9-12-26)13-18-8-6-5-7-16(18)2/h5-8,19,26H,4,9-15H2,1-3H3,(H,22,23)
• InChIKey: XKLHRVALYGEAHQ-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-[(2-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-[(2-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(2-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.448545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6676489
• LogD (pH = 7.4): 0.98852825
• Log P: 2.1857834
• 摩尔折射率: 107.6239 cm^3
• 极化性: 41.555508 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.07
• LOG S: -2.27
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6