1-(4,6-dimethoxypyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 642743
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nc(cc(n1)OC)OC)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: COc1cc(OC)nc(n1)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C17H22N4O3/c1-12-4-5-13(18-11-12)17(22)6-8-21(9-7-17)16-19-14(23-2)10-15(20-16)24-3/h4-5,10-11,22H,6-9H2,1-3H3
• InChIKey: PVUNLMYCPXJYSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4,6-dimethoxypyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(4,6-dimethoxypyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(4,6-dimethoxypyrimidin-2-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397569
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.212935
• LogD (pH = 7.4): 2.3559608
• Log P: 2.3580387
• 摩尔折射率: 91.3891 cm^3
• 极化性: 34.302155 Å^3
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.09
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 4