6-ethyl-N-methyl-2-oxo-N-(piperidin-4-yl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 375499
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(C(=O)N(C2CCNCC2)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N(C1CCNCC1)C
• InChI: InChI=1S/C14H21N3O2/c1-3-11-8-10(9-13(18)16-11)14(19)17(2)12-4-6-15-7-5-12/h8-9,12,15H,3-7H2,1-2H3,(H,16,18)
• InChIKey: BTQXFTYWIHOQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-methyl-2-oxo-N-(piperidin-4-yl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-6-oxo-N-(piperidin-4-yl)-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-methyl-2-oxo-N-piperidin-4-yl-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.988428
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7592733
• LogD (pH = 7.4): -3.0711775
• Log P: -0.8922421
• 摩尔折射率: 76.1596 cm^3
• 极化性: 28.52327 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.13
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3