3,4-dihydroxy-N-(pyridin-4-yl)butanamide

• ChemBase编号: 177184
• 分子式: C9H12N2O3
• 平均质量: 196.20318
• 单一同位素质量: 196.08479225
• SMILES: c1cnccc1NC(=O)CC(CO)O
• Canonical SMILES: OCC(CC(=O)Nc1ccncc1)O
• InChI: InChI=1S/C9H12N2O3/c12-6-8(13)5-9(14)11-7-1-3-10-4-2-7/h1-4,8,12-13H,5-6H2,(H,10,11,14)
• InChIKey: DMXVAHQPVOIXQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dihydroxy-N-(pyridin-4-yl)butanamide
• IUPAC传统名: 3,4-dihydroxy-N-(pyridin-4-yl)butanamide
• 别名: 4’-Aminopyridine-3,4-dihydroxybutanoic Acid Amide; 3,4-Dihydroxy-N-4-pyridinylbutanamide; N-(4-Pyridyl)-3,4-dihydroxybutyramide

登记号

• PubChem SID: 164233094
• PubChem CID: 53435020

理论计算性质

• Acid pKa: 13.384811
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.5449947
• LogD (pH = 7.4): -1.2242974
• Log P: -1.2172865
• 摩尔折射率: 51.1282 cm^3
• 极化性: 19.287622 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true