1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 306768
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CNCC1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCNCC1=O
• InChI: InChI=1S/C12H16N2O/c1-10-2-4-11(5-3-10)9-14-7-6-13-8-12(14)15/h2-5,13H,6-9H2,1H3
• InChIKey: GKUBQNDQVAMMOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]piperazin-2-one
• Synonyms: 1-(4-methylbenzyl)piperazin-2-one

Database IDs

• CAS Number: 938458-91-4
• MDL Number: MFCD09055232

CALCULATED PROPERTIES

• Molar Refractivity: 60.0784 cm^3
• Polarizability: 23.304842 Å^3
• Polar Surface Area: 32.34 Å^2
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56280077
• LogD (pH = 7.4): 0.8311833
• Log P: 0.99188393