3-(4-phenylphenyl)piperazin-2-one

• ChemBase ID: 808367
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: C1(=O)C(NCCN1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1NCCNC1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H16N2O/c19-16-15(17-10-11-18-16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15,17H,10-11H2,(H,18,19)
• InChIKey: YKDCIONEYCYULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 3-(4-phenylphenyl)piperazin-2-one
• Synonyms: 3-BIPHENYL-4-YL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.390981
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1601716
• LogD (pH = 7.4): 2.0721543
• Log P: 2.1139681
• Molar Refractivity: 75.022 cm^3
• Polarizability: 30.712076 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%