4-[4-(8-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 740691
• 分子式: C22H18N4O3
• 平均质量: 386.40332
• 单一同位素质量: 386.13789046
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(C#N)cc2)c(=O)c2c([nH]c1)c(ccc2)C
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C22H18N4O3/c1-14-3-2-4-17-20(14)24-12-18(21(17)28)22(29)25-9-10-26(19(27)13-25)16-7-5-15(11-23)6-8-16/h2-8,12H,9-10,13H2,1H3,(H,24,28)
• InChIKey: WVLYUZGLRDZHSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(8-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 4-{4-[(8-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 7.977691
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.150551
• LogD (pH = 7.4): 2.0557127
• Log P: 2.1519265
• 摩尔折射率: 108.9802 cm^3
• 极化性: 40.15587 Å^3
• 极化表面积: 93.51 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: 1
• Log P: 2.84
• LOG S: -4.71
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 2