N-{2-[1-(7-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase编号: 622756
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)N2C(CCNC(=O)C)CCCC2)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C19H22FN3O3/c1-12(24)21-8-7-14-4-2-3-9-23(14)19(26)16-11-18(25)22-17-10-13(20)5-6-15(16)17/h5-6,10-11,14H,2-4,7-9H2,1H3,(H,21,24)(H,22,25)
• InChIKey: AISAETFQQRKZNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(7-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)piperidin-2-yl]ethyl}acetamide
• 别名: N-(2-{1-[(7-fluoro-2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.986973
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8632954
• LogD (pH = 7.4): 0.8632957
• Log P: 0.86329675
• 摩尔折射率: 97.1816 cm^3
• 极化性: 35.968075 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 4