1-(7-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase编号: 394246
• 分子式: C19H21FN2O4
• 平均质量: 360.3794432
• 单一同位素质量: 360.14853538
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)c2c([nH]c(=O)c1)cc(cc2)F
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1cc(=O)[nH]c2c1ccc(c2)F)C(=O)O
• InChI: InChI=1S/C19H21FN2O4/c1-2-6-19(18(25)26)7-3-8-22(11-19)17(24)14-10-16(23)21-15-9-12(20)4-5-13(14)15/h4-5,9-10H,2-3,6-8,11H2,1H3,(H,21,23)(H,25,26)
• InChIKey: NCFJKGWKIYLQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-2-oxo-1,2-dihydroquinoline-4-carbonyl)-3-propylpiperidine-3-carboxylic acid
• IUPAC传统名: 1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3-propylpiperidine-3-carboxylic acid
• 别名: 1-[(7-fluoro-2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]-3-propylpiperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9108899
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9502714
• LogD (pH = 7.4): -0.66244185
• Log P: 2.5455108
• 摩尔折射率: 95.0413 cm^3
• 极化性: 35.30288 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.92
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 4