8-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 589067
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C18H23FN4O2/c1-22-8-10-23(11-9-22)7-3-6-20-18(25)15-12-16(24)13-4-2-5-14(19)17(13)21-15/h2,4-5,12H,3,6-11H2,1H3,(H,20,25)(H,21,24)
• InChIKey: KFCHRLZPRUWFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-N-[3-(4-methylpiperazin-1-yl)propyl]-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.308385
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6046935
• LogD (pH = 7.4): -0.12032936
• Log P: -0.0013009544
• 摩尔折射率: 98.1939 cm^3
• 极化性: 35.858494 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: 1.37
• LOG S: -2.9
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5