1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 634268
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1ccc([nH]c1=O)C)Oc1ccccc1
• InChI: InChI=1S/C19H20N2O5/c1-13-7-8-15(16(22)20-13)17(23)21-11-9-19(10-12-21,18(24)25)26-14-5-3-2-4-6-14/h2-8H,9-12H2,1H3,(H,20,22)(H,24,25)
• InChIKey: PAYXMZWCOOXIHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-methyl-2-oxo-1H-pyridine-3-carbonyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(6-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.606691
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0839996
• LogD (pH = 7.4): -2.5359437
• Log P: 0.8049289
• 摩尔折射率: 95.6629 cm^3
• 极化性: 35.986233 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: 0.77
• LOG S: -2.46
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 4