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

• ChemBase编号: 452647
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCN1CC(c2ccccc2)CCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c23-14-18-13-19-20(24-21(18)27)8-10-26(22(19)28)12-11-25-9-4-7-17(15-25)16-5-2-1-3-6-16/h1-3,5-6,8,10,13,17H,4,7,9,11-12,15H2,(H,24,27)
• InChIKey: FXWXQCPMWIWVRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.085506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6388365
• LogD (pH = 7.4): 0.05283341
• Log P: 0.89619786
• 摩尔折射率: 109.391 cm^3
• 极化性: 40.59123 Å^3
• 极化表面积: 76.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -3.26
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 4