1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 692207
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCC(C(=O)O)(CC1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1)C(=O)O)Cn1ccccc1=O
• InChI: InChI=1S/C19H20N2O5/c22-16-8-4-5-11-21(16)14-17(23)20-12-9-19(10-13-20,18(24)25)26-15-6-2-1-3-7-15/h1-8,11H,9-10,12-14H2,(H,24,25)
• InChIKey: MWQJNGZYNVAVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(2-oxopyridin-1-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-[(2-oxopyridin-1(2H)-yl)acetyl]-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5766802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2005738
• LogD (pH = 7.4): -2.6337633
• Log P: 0.71727246
• 摩尔折射率: 94.7508 cm^3
• 极化性: 35.986233 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 1.14
• LOG S: -2.77
• 极化表面积: 88.84 Å^2
• 可自由旋转的化学键: 5