N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 844006
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1(c(=O)cccc1)CCCNC(=O)CCc1cnccc1
• Canonical SMILES: O=C(CCc1cccnc1)NCCCn1ccccc1=O
• InChI: InChI=1S/C16H19N3O2/c20-15(8-7-14-5-3-9-17-13-14)18-10-4-12-19-11-2-1-6-16(19)21/h1-3,5-6,9,11,13H,4,7-8,10,12H2,(H,18,20)
• InChIKey: GEYIQVWSSMZYFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.0
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: -0.34

JChem

• 摩尔折射率: 82.367 cm^3
• 极化性: 30.891205 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.56526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29168475
• LogD (pH = 7.4): 0.38227436
• Log P: 0.38359657