2-[2-oxo-4-(4-oxo-1,4-dihydroquinoline-2-carbonyl)piperazin-1-yl]benzonitrile

• ChemBase ID: 616135
• Molecular Formular: C21H16N4O3
• Molecular Mass: 372.37674
• Monoisotopic Mass: 372.12224039
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CC(=O)N(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cc(=O)c2c([nH]1)cccc2
• InChI: InChI=1S/C21H16N4O3/c22-12-14-5-1-4-8-18(14)25-10-9-24(13-20(25)27)21(28)17-11-19(26)15-6-2-3-7-16(15)23-17/h1-8,11H,9-10,13H2,(H,23,26)
• InChIKey: PIGSCAHVICSSAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-4-(4-oxo-1,4-dihydroquinoline-2-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[2-oxo-4-(4-oxo-1H-quinoline-2-carbonyl)piperazin-1-yl]benzonitrile
• Synonyms: 2-{2-oxo-4-[(4-oxo-1,4-dihydro-2-quinolinyl)carbonyl]-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.255662
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6781621
• LogD (pH = 7.4): 1.6252071
• Log P: 1.6788884
• Molar Refractivity: 105.17 cm^3
• Polarizability: 38.39662 Å^3
• Polar Surface Area: 93.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -4.0
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 2