3-phenyl-1-(piperazin-1-yl)butan-1-one

• ChemBase ID: 262227
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C(=O)(N1CCNCC1)CC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CC(=O)N1CCNCC1
• InChI: InChI=1S/C14H20N2O/c1-12(13-5-3-2-4-6-13)11-14(17)16-9-7-15-8-10-16/h2-6,12,15H,7-11H2,1H3
• InChIKey: LZJGMEGORFZXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-1-(piperazin-1-yl)butan-1-one
• IUPAC Traditional name: 3-phenyl-1-(piperazin-1-yl)butan-1-one
• Synonyms: 3-phenyl-1-(piperazin-1-yl)butan-1-one

Database IDs

• MDL Number: MFCD08443255
• PubChem SID: 164318137
• PubChem CID: 16769997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.82783186
• LogD (pH = 7.4): 0.8862218
• Log P: 1.447063
• Molar Refractivity: 68.8862 cm^3
• Polarizability: 27.073883 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.669

Product Information

• Purity: 95%