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

• ChemBase编号: 787584
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1([nH]c(nc1C)CC)CN1CC(N(CC1)CCCc1ccccc1)CCO
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C22H34N4O/c1-3-22-23-18(2)21(24-22)17-25-13-14-26(20(16-25)11-15-27)12-7-10-19-8-5-4-6-9-19/h4-6,8-9,20,27H,3,7,10-17H2,1-2H3,(H,23,24)
• InChIKey: PVSLCWYTRDANLN-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-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-1-(3-phenylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.448546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6305237
• LogD (pH = 7.4): 0.9983307
• Log P: 2.4055917
• 摩尔折射率: 111.9387 cm^3
• 极化性: 43.403797 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.32
• LOG S: -3.08
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 8