4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 645473
• 分子式: C16H16FN3O4
• 平均质量: 333.3143432
• 单一同位素质量: 333.11248423
• SMILES: C(=O)(c1c(c2c(nc1)ccc(c2)F)O)N1C(C(=O)NCC1)CCO
• Canonical SMILES: Oc1c(cnc2c1cc(F)cc2)C(=O)N1CCNC(=O)C1CCO
• InChI: InChI=1S/C16H16FN3O4/c17-9-1-2-12-10(7-9)14(22)11(8-19-12)16(24)20-5-4-18-15(23)13(20)3-6-21/h1-2,7-8,13,21H,3-6H2,(H,18,23)(H,19,22)
• InChIKey: JXFZKFSVGPTZQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-(6-fluoro-4-hydroxyquinoline-3-carbonyl)-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-[(6-fluoro-4-hydroxyquinolin-3-yl)carbonyl]-3-(2-hydroxyethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 8.848245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.22283123
• LogD (pH = 7.4): 0.20815851
• Log P: 0.22303535
• 摩尔折射率: 82.7859 cm^3
• 极化性: 32.277378 Å^3
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.33
• LOG S: -2.66
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 3