4-(2,6-dimethylquinoline-3-carbonyl)-3-(4-fluorophenyl)piperazin-2-one

• ChemBase编号: 634263
• 分子式: C22H20FN3O2
• 平均质量: 377.4115032
• 单一同位素质量: 377.15395512
• SMILES: N1(C(=O)c2c(nc3c(c2)cc(cc3)C)C)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C22H20FN3O2/c1-13-3-8-19-16(11-13)12-18(14(2)25-19)22(28)26-10-9-24-21(27)20(26)15-4-6-17(23)7-5-15/h3-8,11-12,20H,9-10H2,1-2H3,(H,24,27)
• InChIKey: OUHWWNYFNYUUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylquinoline-3-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-(2,6-dimethylquinoline-3-carbonyl)-3-(4-fluorophenyl)piperazin-2-one
• 别名: 4-[(2,6-dimethylquinolin-3-yl)carbonyl]-3-(4-fluorophenyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.135976
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8608172
• LogD (pH = 7.4): 2.8758123
• Log P: 2.8760076
• 摩尔折射率: 103.8926 cm^3
• 极化性: 40.387897 Å^3
• 极化表面积: 62.3 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: 1.68
• LOG S: -3.39
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 2