2-[4-(2,4-difluorobenzoyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase ID: 692184
• Molecular Formular: C18H13F2N3O2
• Molecular Mass: 341.3115264
• Monoisotopic Mass: 341.09758311
• SMILES: N1(C(=O)CN(C(=O)c2c(cc(cc2)F)F)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C18H13F2N3O2/c19-13-5-6-14(15(20)9-13)18(25)22-7-8-23(17(24)11-22)16-4-2-1-3-12(16)10-21/h1-6,9H,7-8,11H2
• InChIKey: FFQRTDOVKGUXMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,4-difluorobenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[4-(2,4-difluorobenzoyl)-2-oxopiperazin-1-yl]benzonitrile
• Synonyms: 2-[4-(2,4-difluorobenzoyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259659
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0175645
• LogD (pH = 7.4): 2.0175645
• Log P: 2.0175645
• Molar Refractivity: 86.593 cm^3
• Polarizability: 31.865774 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.69
• LOG S: -2.54
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 2