2-[2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol

• ChemBase编号: 425834
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c1(nc2c(n1CCO)cccc2)N1CCC(Cc2n(c(nn2)CO)C)CC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C19H26N6O2/c1-23-17(21-22-18(23)13-27)12-14-6-8-24(9-7-14)19-20-15-4-2-3-5-16(15)25(19)10-11-26/h2-5,14,26-27H,6-13H2,1H3
• InChIKey: BYINRGNOFIIZLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1H-1,3-benzodiazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[2-(4-{[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1,3-benzodiazol-1-yl]ethanol
• 别名: 2-[2-(4-{[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-1H-benzimidazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.829269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07585967
• LogD (pH = 7.4): 0.60261
• Log P: 0.61731136
• 摩尔折射率: 105.082 cm^3
• 极化性: 39.992855 Å^3
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.04
• LOG S: -3.17
• 极化表面积: 92.23 Å^2
• 可自由旋转的化学键: 6