8-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 379942
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C18H22FN3O3/c19-14-6-3-5-13-16(24)10-15(21-17(13)14)18(25)20-7-9-22-8-2-1-4-12(22)11-23/h3,5-6,10,12,23H,1-2,4,7-9,11H2,(H,20,25)(H,21,24)
• InChIKey: AQOVKXWBQBRTCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-oxo-1H-quinoline-2-carboxamide
• 别名: 8-fluoro-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.118586
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.5918352
• LogD (pH = 7.4): 0.74461293
• Log P: 0.63478667
• 摩尔折射率: 95.3829 cm^3
• 极化性: 34.98276 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.58
• LOG S: -3.94
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 5