2-[5-methyl-2-oxo-4-(quinoline-3-carbonyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 434994
• 分子式: C22H18N4O2
• 平均质量: 370.40392
• 单一同位素质量: 370.14297584
• SMILES: N1(C(=O)CN(C(=O)c2cc3c(nc2)cccc3)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C22H18N4O2/c1-15-13-26(20-9-5-3-7-17(20)11-23)21(27)14-25(15)22(28)18-10-16-6-2-4-8-19(16)24-12-18/h2-10,12,15H,13-14H2,1H3
• InChIKey: XZTQPJGJSYDNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-methyl-2-oxo-4-(quinoline-3-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[5-methyl-2-oxo-4-(quinoline-3-carbonyl)piperazin-1-yl]benzonitrile
• 别名: 2-[5-methyl-2-oxo-4-(3-quinolinylcarbonyl)-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.248031
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.305056
• LogD (pH = 7.4): 2.3063736
• Log P: 2.3063905
• 摩尔折射率: 104.5003 cm^3
• 极化性: 40.87972 Å^3
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -3.74
• 极化表面积: 77.3 Å^2
• 可自由旋转的化学键: 2