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

• ChemBase ID: 740691
• Molecular Formular: C22H18N4O3
• Molecular Mass: 386.40332
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(8-methyl-4-oxo-1,4-dihydroquinoline-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 4-[4-(8-methyl-4-oxo-1H-quinoline-3-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 4-{4-[(8-methyl-4-oxo-1,4-dihydro-3-quinolinyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.977691
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.150551
• LogD (pH = 7.4): 2.0557127
• Log P: 2.1519265
• Molar Refractivity: 108.9802 cm^3
• Polarizability: 40.15587 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: 2.84
• LOG S: -4.71
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 2