4-({4-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]piperazin-1-yl}methyl)-2-methylphenol

• ChemBase编号: 787683
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nc2c(n1CCO)cccc2)N1CCN(Cc2cc(c(cc2)O)C)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCN(CC1)Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C21H26N4O2/c1-16-14-17(6-7-20(16)27)15-23-8-10-24(11-9-23)21-22-18-4-2-3-5-19(18)25(21)12-13-26/h2-7,14,26-27H,8-13,15H2,1H3
• InChIKey: ORFYXPMBRFQPDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[1-(2-hydroxyethyl)-1H-1,3-benzodiazol-2-yl]piperazin-1-yl}methyl)-2-methylphenol
• IUPAC传统名: 4-({4-[1-(2-hydroxyethyl)-1,3-benzodiazol-2-yl]piperazin-1-yl}methyl)-2-methylphenol
• 别名: 4-({4-[1-(2-hydroxyethyl)-1H-benzimidazol-2-yl]piperazin-1-yl}methyl)-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.853088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82756096
• LogD (pH = 7.4): 2.8840234
• Log P: 3.3668206
• 摩尔折射率: 107.7442 cm^3
• 极化性: 41.97562 Å^3
• 极化表面积: 64.76 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: 2.26
• LOG S: -2.21
• 极化表面积: 64.76 Å^2
• 可自由旋转的化学键: 5