1-(4-methylbenzoyl)piperazine

• ChemBase ID: 257789
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C(=O)(N1CCNCC1)c1ccc(cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)C)N1CCNCC1
• InChI: InChI=1S/C12H16N2O/c1-10-2-4-11(5-3-10)12(15)14-8-6-13-7-9-14/h2-5,13H,6-9H2,1H3
• InChIKey: TXMSANPYZMHGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzoyl)piperazine
• IUPAC Traditional name: 1-(4-methylbenzoyl)piperazine
• Synonyms: 1-[(4-methylphenyl)carbonyl]piperazine

Database IDs

• MDL Number: MFCD04116566
• PubChem SID: 164313699
• PubChem CID: 2760450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0252801
• LogD (pH = 7.4): 0.68861014
• Log P: 1.2487313
• Molar Refractivity: 60.7264 cm^3
• Polarizability: 23.086967 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%