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

• ChemBase编号: 442405
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c12c(=O)n(CC(N3CCCCC3)c3ccccc3)ccc1[nH]c(=O)c(c2)C#N
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C22H22N4O2/c23-14-17-13-18-19(24-21(17)27)9-12-26(22(18)28)15-20(16-7-3-1-4-8-16)25-10-5-2-6-11-25/h1,3-4,7-9,12-13,20H,2,5-6,10-11,15H2,(H,24,27)
• InChIKey: QGYYHDWYRMRLGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.080708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.34615
• LogD (pH = 7.4): 0.3485432
• Log P: 1.1851566
• 摩尔折射率: 109.1072 cm^3
• 极化性: 40.66568 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: 1.29
• LOG S: -3.3
• 极化表面积: 81.89 Å^2
• 可自由旋转的化学键: 4