6-oxo-N-propyl-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 826283
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(C(=O)N(Cc2cnccc2)CCC)[nH]c(=O)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(=O)[nH]1)Cc1cccnc1
• InChI: InChI=1S/C15H17N3O2/c1-2-9-18(11-12-5-4-8-16-10-12)15(20)13-6-3-7-14(19)17-13/h3-8,10H,2,9,11H2,1H3,(H,17,19)
• InChIKey: WVYKECYBNSLHIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-N-propyl-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: 6-oxo-N-propyl-N-(pyridin-3-ylmethyl)-1H-pyridine-2-carboxamide
• 别名: 6-oxo-N-propyl-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.567428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5987321
• LogD (pH = 7.4): 0.66741234
• Log P: 0.671029
• 摩尔折射率: 78.6945 cm^3
• 极化性: 29.049593 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.13
• LOG S: -1.3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5