4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-1-phenylpiperazin-2-one

• ChemBase编号: 373129
• 分子式: C20H16FN3O3
• 平均质量: 365.3577432
• 单一同位素质量: 365.11756961
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccccc2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C20H16FN3O3/c21-13-6-7-17-15(10-13)19(26)16(11-22-17)20(27)23-8-9-24(18(25)12-23)14-4-2-1-3-5-14/h1-7,10-11H,8-9,12H2,(H,22,26)
• InChIKey: WFOJSKOLDONRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-1-phenylpiperazin-2-one
• IUPAC传统名: 4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-1-phenylpiperazin-2-one
• 别名: 4-[(6-fluoro-4-hydroxy-3-quinolinyl)carbonyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.851216
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.522653
• LogD (pH = 7.4): 2.5080783
• Log P: 2.5228558
• 摩尔折射率: 96.5572 cm^3
• 极化性: 37.478447 Å^3
• 极化表面积: 73.74 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: 1
• Log P: 2.9
• LOG S: -4.34
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2