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

• ChemBase编号: 502887
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnc1C1CCN(Cc2nc3c([nH]2)cccc3)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C20H29N7O/c1-25(11-12-28)14-19-23-24-20(26(19)2)15-7-9-27(10-8-15)13-18-21-16-5-3-4-6-17(16)22-18/h3-6,15,28H,7-14H2,1-2H3,(H,21,22)
• InChIKey: RRHVZWFYSAEVKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480422
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4660714
• LogD (pH = 7.4): -0.11174903
• Log P: 0.13604972
• 摩尔折射率: 111.3048 cm^3
• 极化性: 43.212418 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -2.29
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 7