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

• ChemBase编号: 406282
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCC1N(CC(C)C)CCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCC1CCCCN1CC(C)C
• InChI: InChI=1S/C20H26N4O2/c1-14(2)13-24-8-4-3-5-16(24)6-9-23-10-7-18-17(20(23)26)11-15(12-21)19(25)22-18/h7,10-11,14,16H,3-6,8-9,13H2,1-2H3,(H,22,25)
• InChIKey: LMLNCYFVMYXDOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815584
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1867273
• LogD (pH = 7.4): -1.1487322
• Log P: 0.04793857
• 摩尔折射率: 103.1042 cm^3
• 极化性: 38.444405 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 1.12
• LOG S: -3.01
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 5