7-fluoro-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 492587
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(C(=O)N2CCC(c3cc(ncn3)O)CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C19H17FN4O3/c20-12-1-2-13-14(8-18(26)23-16(13)7-12)19(27)24-5-3-11(4-6-24)15-9-17(25)22-10-21-15/h1-2,7-11H,3-6H2,(H,23,26)(H,21,22,25)
• InChIKey: HIUNABOHXUWXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.702241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6397917
• LogD (pH = 7.4): 1.6397738
• Log P: 1.6397952
• 摩尔折射率: 98.4568 cm^3
• 极化性: 35.82902 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.2
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2