3-[1-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 598663
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-20-11-16(7-8-17(20)22)18(23)21-9-3-6-15(12-21)13-4-2-5-14(10-13)19(24)25/h2,4-5,7-8,10-11,15H,3,6,9,12H2,1H3,(H,24,25)
• InChIKey: GHVSPXNQFVVMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(1-methyl-6-oxopyridine-3-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 3-{1-[(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0410028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1474715
• LogD (pH = 7.4): -1.812379
• Log P: 1.3227272
• 摩尔折射率: 94.5216 cm^3
• 极化性: 35.249367 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: 1.11
• LOG S: -2.63
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3