4-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 770368
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H24N2O4/c1-29-20-9-8-17-11-19(22(26)24-21(17)12-20)14-25-10-2-3-18(13-25)15-4-6-16(7-5-15)23(27)28/h4-9,11-12,18H,2-3,10,13-14H2,1H3,(H,24,26)(H,27,28)
• InChIKey: SUAQPHBYXWRYDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[(7-methoxy-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9179196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53138447
• LogD (pH = 7.4): 0.5359556
• Log P: 0.5385819
• 摩尔折射率: 113.5658 cm^3
• 极化性: 42.354576 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 4.19
• LOG S: -5.64
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 5