benzyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate

• ChemBase编号: 161469
• 分子式: C31H30FN3O3
• 平均质量: 511.5866032
• 单一同位素质量: 511.22712006
• SMILES: c1(c(cc2c(c1)n(cc(c2=O)C(=O)OCc1ccccc1)C1CC1)F)N1CCN(CC1)Cc1ccccc1
• Canonical SMILES: Fc1cc2c(cc1N1CCN(CC1)Cc1ccccc1)n(cc(c2=O)C(=O)OCc1ccccc1)C1CC1
• InChI: InChI=1S/C31H30FN3O3/c32-27-17-25-28(18-29(27)34-15-13-33(14-16-34)19-22-7-3-1-4-8-22)35(24-11-12-24)20-26(30(25)36)31(37)38-21-23-9-5-2-6-10-23/h1-10,17-18,20,24H,11-16,19,21H2
• InChIKey: MNWDGGWCXDXJBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
• IUPAC传统名: benzyl 7-(4-benzylpiperazin-1-yl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
• 别名: 1-Cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(4-benzyl-1-piperazinyl)-3-quinolinecarboxylic Acid Benzyl Ester; N-Benzyl Ciprofloxacin Benzyl Ester

登记号

• PubChem SID: 162255604
• PubChem CID: 71313795

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.553758
• LogD (pH = 7.4): 5.6880875
• Log P: 5.764709
• 摩尔折射率: 147.2284 cm^3
• 极化性: 55.29003 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Off-White Solid

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - B233700

Ciprofloxacin (C482500).