3-hydroxy-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]pyridine-2-carboxamide

• ChemBase编号: 468820
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(C(=O)NCCCn2c(=O)cccc2)ncccc1O
• Canonical SMILES: O=C(c1ncccc1O)NCCCn1ccccc1=O
• InChI: InChI=1S/C14H15N3O3/c18-11-5-3-7-15-13(11)14(20)16-8-4-10-17-9-2-1-6-12(17)19/h1-3,5-7,9,18H,4,8,10H2,(H,16,20)
• InChIKey: AFWHAHGWFHUUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]pyridine-2-carboxamide
• IUPAC传统名: 3-hydroxy-N-[3-(2-oxopyridin-1-yl)propyl]pyridine-2-carboxamide
• 别名: 3-hydroxy-N-[3-(2-oxopyridin-1(2H)-yl)propyl]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6872615
• LogD (pH = 7.4): 0.46246308
• Log P: 0.6911475
• 摩尔折射率: 75.3235 cm^3
• 极化性: 27.642494 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.5426116

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -1.92
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5