6-oxo-N-[1-(pyridin-4-yl)propyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 454413
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(C(=O)NC(c2ccncc2)CC)c[nH]c(=O)cc1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C14H15N3O2/c1-2-12(10-5-7-15-8-6-10)17-14(19)11-3-4-13(18)16-9-11/h3-9,12H,2H2,1H3,(H,16,18)(H,17,19)
• InChIKey: HLRKCBWQFXXOHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-[1-(pyridin-4-yl)propyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-oxo-N-[1-(pyridin-4-yl)propyl]-1H-pyridine-3-carboxamide
• 别名: 6-oxo-N-(1-pyridin-4-ylpropyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587938
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20634256
• LogD (pH = 7.4): 0.31270236
• Log P: 0.31454733
• 摩尔折射率: 72.1619 cm^3
• 极化性: 27.2102 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: -0.46
• LOG S: -0.69
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4