5-acetyl-6-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 692312
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)NCCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-11-14(12(2)21)9-15(17(23)19-11)16(22)18-7-6-13-5-4-8-20(3)10-13/h9,13H,4-8,10H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: PNOYYQKBPDYVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-6-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-6-methyl-N-[2-(1-methylpiperidin-3-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.256746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4381092
• LogD (pH = 7.4): -2.07917
• Log P: -0.36240005
• 摩尔折射率: 91.078 cm^3
• 极化性: 34.129757 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.5
• 极化表面积: 82.27 Å^2
• 可自由旋转的化学键: 5