2-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 467540
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(c2nc(ncc2)C)CC1
• Canonical SMILES: Cc1nccc(n1)C1CCN(CC1)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-13-21-9-6-16(22-13)14-7-10-24(11-8-14)20(26)18-12-19(25)15-4-2-3-5-17(15)23-18/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,23,25)
• InChIKey: FVKCTXKKYLIFLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-[4-(2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 2-{[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.290484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2961147
• LogD (pH = 7.4): 2.2464583
• Log P: 2.2971056
• 摩尔折射率: 101.616 cm^3
• 极化性: 37.17095 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.35
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 2