1-(4-phenylphenyl)piperazin-2-one

• ChemBase ID: 808106
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: C1(=O)CNCCN1c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1CNCCN1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C16H16N2O/c19-16-12-17-10-11-18(16)15-8-6-14(7-9-15)13-4-2-1-3-5-13/h1-9,17H,10-12H2
• InChIKey: LAQNKSZURMQJME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-phenylphenyl)piperazin-2-one
• IUPAC Traditional name: 1-(4-phenylphenyl)piperazin-2-one
• Synonyms: 1-BIPHENYL-4-YL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 17.627232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.83354235
• LogD (pH = 7.4): 1.9796793
• Log P: 2.059173
• Molar Refractivity: 75.3384 cm^3
• Polarizability: 30.703485 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%