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

• ChemBase编号: 233663
• 分子式: C18H20FN3O4
• 平均质量: 361.3675032
• 单一同位素质量: 361.14378436
• SMILES: c1(c(=O)c2c(n(c1)CC)cc(N1CCN(C(=O)C)CC1)c(c2)F)C(=O)O
• Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C(=O)C)c(c2)F
• InChI: InChI=1S/C18H20FN3O4/c1-3-20-10-13(18(25)26)17(24)12-8-14(19)16(9-15(12)20)22-6-4-21(5-7-22)11(2)23/h8-10H,3-7H2,1-2H3,(H,25,26)
• InChIKey: HBULVPCEMFKAOE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 74011-56-6
• MDL号: MFCD04618160
• PubChem SID: 164289573
• PubChem CID: 156268

理论计算性质

• Acid pKa: 6.0731363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9518536
• LogD (pH = 7.4): -0.2894702
• Log P: 1.0546731
• 摩尔折射率: 95.0427 cm^3
• 极化性: 34.569572 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): 0.345

产品相关信息

• 纯度: 95%