1-(3,5-dimethylbenzoyl)piperazine

• ChemBase ID: 255388
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(c1cc(cc(c1)C)C)N1CCNCC1
• Canonical SMILES: O=C(c1cc(C)cc(c1)C)N1CCNCC1
• InChI: InChI=1S/C13H18N2O/c1-10-7-11(2)9-12(8-10)13(16)15-5-3-14-4-6-15/h7-9,14H,3-6H2,1-2H3
• InChIKey: BXUYOVDONWPZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylbenzoyl)piperazine
• IUPAC Traditional name: 1-(3,5-dimethylbenzoyl)piperazine
• Synonyms: 1-(3,5-dimethylbenzoyl)piperazine

Database IDs

• MDL Number: MFCD08444699
• PubChem SID: 164311298
• PubChem CID: 16228146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5118589
• LogD (pH = 7.4): 1.2020315
• Log P: 1.7621527
• Molar Refractivity: 65.7676 cm^3
• Polarizability: 24.852293 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.756

Product Information

• Purity: 95%