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

• ChemBase编号: 388083
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)nc(nc(c1)OC)OC
• Canonical SMILES: COc1nc(OC)nc(c1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C18H22N4O4/c1-12-4-5-14(19-11-12)18(24)6-8-22(9-7-18)16(23)13-10-15(25-2)21-17(20-13)26-3/h4-5,10-11,24H,6-9H2,1-3H3
• InChIKey: MEJJHKBJVVRXRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397559
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2207899
• LogD (pH = 7.4): 1.3376465
• Log P: 1.3393799
• 摩尔折射率: 95.1468 cm^3
• 极化性: 36.047997 Å^3
• 极化表面积: 97.67 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: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.99
• 极化表面积: 97.67 Å^2
• 可自由旋转的化学键: 4