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

• ChemBase编号: 853835
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cc(=O)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C21H18FN3O3/c1-13-2-5-15(6-3-13)25-9-8-24(12-20(25)27)21(28)17-11-19(26)23-18-7-4-14(22)10-16(17)18/h2-7,10-11H,8-9,12H2,1H3,(H,23,26)
• InChIKey: XDTFMGUDOPANRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(4-methylphenyl)-3-oxopiperazine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(4-methylphenyl)-3-oxo-1-piperazinyl]carbonyl}-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.487482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9895885
• LogD (pH = 7.4): 1.9895884
• Log P: 1.9895887
• 摩尔折射率: 103.6604 cm^3
• 极化性: 38.08526 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: 2.12
• LOG S: -3.78
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2