3-[(4-phenylphenyl)methyl]piperazin-2-one

• ChemBase ID: 808548
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: C1(=O)C(NCCN1)Cc1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1NCCNC1Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H18N2O/c20-17-16(18-10-11-19-17)12-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16,18H,10-12H2,(H,19,20)
• InChIKey: QCDZZJNIHMYLRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-phenylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[(4-phenylphenyl)methyl]piperazin-2-one
• Synonyms: 3-BIPHENYL-4-YLMETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.462111
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0252008
• LogD (pH = 7.4): 2.2915626
• Log P: 2.4026294
• Molar Refractivity: 79.777 cm^3
• Polarizability: 32.562855 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%