6-fluoro-4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 614600
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C21H20FN3O3/c1-13-2-5-18(23-12-13)21(28)6-8-25(9-7-21)20(27)16-11-19(26)24-17-4-3-14(22)10-15(16)17/h2-5,10-12,28H,6-9H2,1H3,(H,24,26)
• InChIKey: VRBKGKZGQIVIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.170746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4006511
• LogD (pH = 7.4): 1.517508
• Log P: 1.5192417
• 摩尔折射率: 103.8492 cm^3
• 极化性: 38.44898 Å^3
• 极化表面积: 82.53 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: 2
• Log P: 1.19
• LOG S: -3.0
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2