6-[2-(3-methylpiperidin-1-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 421392
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCN1CC(CCC1)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCN1CCCC(C1)C
• InChI: InChI=1S/C17H20N4O2/c1-12-3-2-5-20(11-12)7-8-21-6-4-15-14(17(21)23)9-13(10-18)16(22)19-15/h4,6,9,12H,2-3,5,7-8,11H2,1H3,(H,19,22)
• InChIKey: OTTMROYAWYNEDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-methylpiperidin-1-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[2-(3-methylpiperidin-1-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[2-(3-methylpiperidin-1-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.083146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7691042
• LogD (pH = 7.4): -1.075942
• Log P: -0.23588075
• 摩尔折射率: 89.296 cm^3
• 极化性: 32.929134 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.27
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 3