8-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 353408
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCCC(N1CCN(CC1)C)C
• Canonical SMILES: CC(N1CCN(CC1)C)CCNC(=O)c1c[nH]c2c(c1=O)cccc2F
• InChI: InChI=1S/C19H25FN4O2/c1-13(24-10-8-23(2)9-11-24)6-7-21-19(26)15-12-22-17-14(18(15)25)4-3-5-16(17)20/h3-5,12-13H,6-11H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: JYUHTELEEXCKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]-4-oxo-1H-quinoline-3-carboxamide
• 别名: 8-fluoro-N-[3-(4-methylpiperazin-1-yl)butyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.1256843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2093285
• LogD (pH = 7.4): 0.17571029
• Log P: 0.26563492
• 摩尔折射率: 101.3817 cm^3
• 极化性: 37.693733 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.29
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5