3-[1-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 631274
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C23H26N2O4/c1-24-20-10-3-2-6-16(20)13-19(21(24)26)22(27)25-11-5-9-18(14-25)15-7-4-8-17(12-15)23(28)29/h4,7-8,12-13,18H,2-3,5-6,9-11,14H2,1H3,(H,28,29)
• InChIKey: XMDYZVSFDZSNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• 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
• Acid pKa: 4.040986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95351744
• LogD (pH = 7.4): -0.7113906
• Log P: 2.4237156
• 摩尔折射率: 112.0206 cm^3
• 极化性: 41.874817 Å^3

Provided by Chembridge

• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.41