1-{[1-(2-methylpropyl)-1H-1,3-benzodiazol-2-yl]methyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 377629
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1nc2c(n1CC(C)C)cccc2
• InChI: InChI=1S/C23H30N4O/c1-17(2)15-27-20-7-5-4-6-19(20)25-22(27)16-26-12-10-23(28,11-13-26)21-9-8-18(3)14-24-21/h4-9,14,17,28H,10-13,15-16H2,1-3H3
• InChIKey: MOGUUVONWQNVHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7754059
• LogD (pH = 7.4): 3.2126045
• Log P: 3.3899472
• 摩尔折射率: 112.2179 cm^3
• 极化性: 44.89085 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 3.09
• LOG S: -3.59
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5