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

• ChemBase编号: 355103
• 分子式: C23H22N2O4
• 平均质量: 390.43178
• 单一同位素质量: 390.15795719
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H22N2O4/c1-24-14-19(21(26)18-9-2-3-10-20(18)24)22(27)25-11-5-8-17(13-25)15-6-4-7-16(12-15)23(28)29/h2-4,6-7,9-10,12,14,17H,5,8,11,13H2,1H3,(H,28,29)
• InChIKey: FHZBNHSWMZJOFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0410833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5500401
• LogD (pH = 7.4): -0.11486494
• Log P: 3.0202408
• 摩尔折射率: 110.9082 cm^3
• 极化性: 41.362083 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 2.4
• LOG S: -4.1
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3