7-fluoro-4-(4-methanesulfonylpiperazine-1-carbonyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 403415
• 分子式: C15H16FN3O4S
• 平均质量: 353.3686432
• 单一同位素质量: 353.08455523
• SMILES: c1(C(=O)N2CCN(S(=O)(=O)C)CC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H16FN3O4S/c1-24(22,23)19-6-4-18(5-7-19)15(21)12-9-14(20)17-13-8-10(16)2-3-11(12)13/h2-3,8-9H,4-7H2,1H3,(H,17,20)
• InChIKey: SYAXLHFHSQHKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-(4-methanesulfonylpiperazine-1-carbonyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-4-(4-methanesulfonylpiperazine-1-carbonyl)-1H-quinolin-2-one
• 别名: 7-fluoro-4-{[4-(methylsulfonyl)piperazin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.98877
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55960673
• LogD (pH = 7.4): -0.5596073
• Log P: -0.55960625
• 摩尔折射率: 87.0327 cm^3
• 极化性: 32.82117 Å^3
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.26
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 1