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

• ChemBase ID: 808372
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: C1(=O)[C@H](NCCN1)c1cccc(c1)c1ccccc1
• Canonical SMILES: O=C1NCCN[C@@H]1c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C16H16N2O/c19-16-15(17-9-10-18-16)14-8-4-7-13(11-14)12-5-2-1-3-6-12/h1-8,11,15,17H,9-10H2,(H,18,19)/t15-/m1/s1
• InChIKey: FHCVDUWUATUCAH-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 14.457632
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0358876
• LogD (pH = 7.4): 2.0574534
• Log P: 2.1139681
• Molar Refractivity: 75.022 cm^3
• Polarizability: 30.71242 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%