2-[2-oxo-4-(3-phenylbenzoyl)piperazin-1-yl]benzonitrile

• ChemBase ID: 553709
• Molecular Formular: C24H19N3O2
• Molecular Mass: 381.42656
• Monoisotopic Mass: 381.14772686
• SMILES: N1(C(=O)CN(C(=O)c2cc(c3ccccc3)ccc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C24H19N3O2/c25-16-21-9-4-5-12-22(21)27-14-13-26(17-23(27)28)24(29)20-11-6-10-19(15-20)18-7-2-1-3-8-18/h1-12,15H,13-14,17H2
• InChIKey: MBVLXNLKEYHZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-oxo-4-(3-phenylbenzoyl)piperazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-[2-oxo-4-(3-phenylbenzoyl)piperazin-1-yl]benzonitrile
• Synonyms: 2-[4-(3-biphenylylcarbonyl)-2-oxo-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.259713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3793862
• LogD (pH = 7.4): 3.379386
• Log P: 3.3793862
• Molar Refractivity: 111.2964 cm^3
• Polarizability: 43.384678 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.56
• LOG S: -4.43
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3