4-(4-methylphenoxy)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 597631
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(C(=O)N2CCC(C(=O)O)(CC2)Oc2ccc(cc2)C)c[nH]c(=O)cc1
• Canonical SMILES: Cc1ccc(cc1)OC1(CCN(CC1)C(=O)c1ccc(=O)[nH]c1)C(=O)O
• InChI: InChI=1S/C19H20N2O5/c1-13-2-5-15(6-3-13)26-19(18(24)25)8-10-21(11-9-19)17(23)14-4-7-16(22)20-12-14/h2-7,12H,8-11H2,1H3,(H,20,22)(H,24,25)
• InChIKey: LYOVHMGMXDPGLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-methylphenoxy)-1-(6-oxo-1H-pyridine-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(4-methylphenoxy)-1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8290505
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7100999
• LogD (pH = 7.4): -2.2849822
• Log P: 0.9640883
• 摩尔折射率: 94.8099 cm^3
• 极化性: 35.911358 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.35
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 4