[2-({4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 539046
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c(nc[nH]1)C)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N4O/c1-14-17(19-13-18-14)11-21-8-6-20(7-9-21)10-15-4-2-3-5-16(15)12-22/h2-5,13,22H,6-12H2,1H3,(H,18,19)
• InChIKey: XCJKSNGEMMHLLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.003073
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1285543
• LogD (pH = 7.4): 0.076833926
• Log P: 0.6517868
• 摩尔折射率: 89.5031 cm^3
• 极化性: 34.3296 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: -0.48
• LOG S: 0.03
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5