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

• ChemBase编号: 487079
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1(N2CCCCC2)CCCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H26N4O2/c22-14-16-13-17-18(23-19(16)26)7-12-24(20(17)27)15-21(8-3-1-4-9-21)25-10-5-2-6-11-25/h7,12-13H,1-6,8-11,15H2,(H,23,26)
• InChIKey: DKQWFSQUHLXVGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.775077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7758703
• LogD (pH = 7.4): -0.51417595
• Log P: 0.6584879
• 摩尔折射率: 105.7282 cm^3
• 极化性: 39.55871 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: 1.47
• LOG S: -3.39
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 3