3-[1-(2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 847579
• 分子式: C22H20N2O4
• 平均质量: 376.4052
• 单一同位素质量: 376.14230713
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=C(c1cc(=O)[nH]c2c1cccc2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H20N2O4/c25-20-12-18(17-8-1-2-9-19(17)23-20)21(26)24-10-4-7-16(13-24)14-5-3-6-15(11-14)22(27)28/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,23,25)(H,27,28)
• InChIKey: DHMCENUVNIWKOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-oxo-1,2-dihydroquinoline-4-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-oxo-1H-quinoline-4-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(2-oxo-1,2-dihydroquinolin-4-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.265167
• LogD (pH = 7.4): -0.3997417
• Log P: 2.735365
• 摩尔折射率: 106.8588 cm^3
• 极化性: 39.59803 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.16
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3