4-phenyl-1-(piperazin-1-yl)butan-1-one hydrochloride

• ChemBase ID: 266599
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: N1(C(=O)CCCc2ccccc2)CCNCC1.Cl
• Canonical SMILES: O=C(N1CCNCC1)CCCc1ccccc1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c17-14(16-11-9-15-10-12-16)8-4-7-13-5-2-1-3-6-13;/h1-3,5-6,15H,4,7-12H2;1H
• InChIKey: YGOYHPTYYKZXGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-(piperazin-1-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 4-phenyl-1-(piperazin-1-yl)butan-1-one hydrochloride
• Synonyms: 4-phenyl-1-(piperazin-1-yl)butan-1-one hydrochloride

Database IDs

• MDL Number: MFCD15209705
• PubChem SID: 164322509
• PubChem CID: 47002749

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6702825
• LogD (pH = 7.4): 1.0437711
• Log P: 1.6046126
• Molar Refractivity: 68.9386 cm^3
• Polarizability: 27.0744 Å^3
• Polar Surface Area: 32.34 Å^2

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 1.649

Product Information

• Purity: 95%