2-hydroxy-2,2-diphenyl-1-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 115398
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: C(=O)(C(c1ccccc1)(c1ccccc1)O)N1CCNCC1
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)N1CCNCC1
• InChI: InChI=1S/C18H20N2O2/c21-17(20-13-11-19-12-14-20)18(22,15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,19,22H,11-14H2
• InChIKey: FKDXYPUBGQSSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-2,2-diphenyl-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-2,2-diphenyl-1-(piperazin-1-yl)ethanone
• Synonyms: 2-oxo-1,1-diphenyl-2-piperazin-1-ylethanol

Database IDs

• MDL Number: MFCD16652880
• PubChem SID: 162100691
• PubChem CID: 33677131

CALCULATED PROPERTIES

• Acid pKa: 11.486704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.61269975
• LogD (pH = 7.4): 1.101288
• Log P: 1.6620282
• Molar Refractivity: 85.8531 cm^3
• Polarizability: 33.588356 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.94

Product Information

• Purity: 95+%