7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 232833
• 分子式: C19H20FN3O4
• 平均质量: 373.3782032
• 单一同位素质量: 373.14378436
• SMILES: c1(c(=O)c2c(n(c1)C1CC1)cc(N1CCN(C(=O)C)CC1)c(c2)F)C(=O)O
• Canonical SMILES: CC(=O)N1CCN(CC1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)C1CC1
• InChI: InChI=1S/C19H20FN3O4/c1-11(24)21-4-6-22(7-5-21)17-9-16-13(8-15(17)20)18(25)14(19(26)27)10-23(16)12-2-3-12/h8-10,12H,2-7H2,1H3,(H,26,27)
• InChIKey: VIISGXFPKLOPRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• 别名: 7-(4-acetylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• MDL号: MFCD04627338
• PubChem SID: 164288743
• PubChem CID: 3684314

理论计算性质

• Acid pKa: 6.0597453
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0577538
• LogD (pH = 7.4): -0.1934258
• Log P: 1.1634297
• 摩尔折射率: 97.5053 cm^3
• 极化性: 35.685562 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.17

产品相关信息

• 纯度: 95%