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

• ChemBase ID: 254403
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: C(=O)(N1CCNCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCNCC1
• InChI: InChI=1S/C18H20N2O/c21-18(20-13-11-19-12-14-20)17(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17,19H,11-14H2
• InChIKey: YNQIPBVPYORMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-diphenyl-1-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2,2-diphenyl-1-(piperazin-1-yl)ethanone
• Synonyms: 1-(diphenylacetyl)piperazine

Database IDs

• CAS Number: 435345-44-1
• MDL Number: MFCD03119779
• PubChem SID: 164310313
• PubChem CID: 796577

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11741197
• LogD (pH = 7.4): 1.831458
• Log P: 2.3922656
• Molar Refractivity: 84.4061 cm^3
• Polarizability: 33.002247 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.608

Product Information

• Purity: 95%