8-fluoro-2-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 836658
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C21H18FN3O3/c1-13-5-7-14(8-6-13)25-10-9-24(12-19(25)27)21(28)17-11-18(26)15-3-2-4-16(22)20(15)23-17/h2-8,11H,9-10,12H2,1H3,(H,23,26)
• InChIKey: WYPINGWBCQPYBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[4-(4-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 7.268026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4719298
• LogD (pH = 7.4): 2.1352723
• Log P: 2.4789157
• 摩尔折射率: 104.706 cm^3
• 极化性: 38.01495 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.63
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2