8-fluoro-3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 688701
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)c(=O)c2c([nH]c1)c(F)ccc2
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C19H17FN4O3/c20-14-5-1-4-12-17(14)21-8-13(18(12)26)19(27)24-6-2-3-11(9-24)15-7-16(25)23-10-22-15/h1,4-5,7-8,10-11H,2-3,6,9H2,(H,21,26)(H,22,23,25)
• InChIKey: SELWLFSDAZGMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-3-[3-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-3-{[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.069763
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.233649
• LogD (pH = 7.4): 1.7917933
• Log P: 2.244646
• 摩尔折射率: 98.1174 cm^3
• 极化性: 35.7599 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: 0.99
• LOG S: -2.73
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2