2-(4-{[2-(1H-imidazol-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 423031
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(ncc[nH]1)c1c(CN2CC(N(CC2)C)CCO)cccc1
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C17H24N4O/c1-20-9-10-21(13-15(20)6-11-22)12-14-4-2-3-5-16(14)17-18-7-8-19-17/h2-5,7-8,15,22H,6,9-13H2,1H3,(H,18,19)
• InChIKey: UQSJAWDITWDESI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(1H-imidazol-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(1H-imidazol-2-yl)phenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-{4-[2-(1H-imidazol-2-yl)benzyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 12.599627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4247582
• LogD (pH = 7.4): -0.19709751
• Log P: 1.0976872
• 摩尔折射率: 99.5351 cm^3
• 极化性: 35.097237 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -0.89
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5