2,5-dioxo-6-{[2-(piperidin-1-yl)phenyl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 827484
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)Cc1c(N2CCCCC2)cccc1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)Cc1ccccc1N1CCCCC1
• InChI: InChI=1S/C21H20N4O2/c22-13-16-12-17-18(23-20(16)26)8-11-25(21(17)27)14-15-6-2-3-7-19(15)24-9-4-1-5-10-24/h2-3,6-8,11-12H,1,4-5,9-10,14H2,(H,23,26)
• InChIKey: GTBHPPZQUVVBAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxo-6-{[2-(piperidin-1-yl)phenyl]methyl}-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 2,5-dioxo-6-{[2-(piperidin-1-yl)phenyl]methyl}-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 2,5-dioxo-6-(2-piperidin-1-ylbenzyl)-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.624195
• LogD (pH = 7.4): 1.6887776
• Log P: 1.7035471
• 摩尔折射率: 105.8465 cm^3
• 极化性: 38.44048 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: 3
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.86
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 3