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

• ChemBase编号: 361973
• 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(CCc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C21H32N4O/c1-3-21-22-17(2)20(23-21)16-24-12-13-25(19(15-24)10-14-26)11-9-18-7-5-4-6-8-18/h4-8,19,26H,3,9-16H2,1-2H3,(H,22,23)
• InChIKey: RVTINPMDDNJTDZ-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-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(2-phenylethyl)-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): -1.9192779
• LogD (pH = 7.4): 0.73704267
• Log P: 1.9610231
• 摩尔折射率: 107.3377 cm^3
• 极化性: 41.558376 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: 2.94
• LOG S: -2.66
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 7