1-[2-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 776237
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(c2c3c(nc(cc3)C)c(cc2)OC)nccc1N1CCC(CC1)O
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1nccc(n1)N1CCC(CC1)O
• InChI: InChI=1S/C20H22N4O2/c1-13-3-4-15-16(5-6-17(26-2)19(15)22-13)20-21-10-7-18(23-20)24-11-8-14(25)9-12-24/h3-7,10,14,25H,8-9,11-12H2,1-2H3
• InChIKey: HJAIDGVJPACXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[2-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-yl]piperidin-4-ol
• 别名: 1-[2-(8-methoxy-2-methylquinolin-5-yl)pyrimidin-4-yl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4941683
• LogD (pH = 7.4): 2.723172
• Log P: 2.727052
• 摩尔折射率: 111.5758 cm^3
• 极化性: 39.96235 Å^3
• 极化表面积: 71.37 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: 1
• Log P: 2.52
• LOG S: -3.91
• 极化表面积: 71.37 Å^2
• 可自由旋转的化学键: 3