1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 622556
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc(N2CCC(CC2)(c2cnccc2)O)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-15-13-19(24-20(23-15)17-6-2-3-7-18(17)26)25-11-8-21(27,9-12-25)16-5-4-10-22-14-16/h2-7,10,13-14,26-27H,8-9,11-12H2,1H3
• InChIKey: RBXNMWFPYPMKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-4-pyridin-3-ylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 7.3485017
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4227343
• LogD (pH = 7.4): 2.4199708
• Log P: 2.6114178
• 摩尔折射率: 115.5175 cm^3
• 极化性: 40.107754 Å^3
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.5
• LOG S: -2.41
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 3