1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase ID: 306769
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: N1(C(=O)CNCC1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCNCC1=O
• InChI: InChI=1S/C12H16N2O/c1-10-3-2-4-11(7-10)9-14-6-5-13-8-12(14)15/h2-4,7,13H,5-6,8-9H2,1H3
• InChIKey: NDKVBDIHICJKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-[(3-methylphenyl)methyl]piperazin-2-one
• Synonyms: 1-(3-methylbenzyl)piperazin-2-one

Database IDs

• CAS Number: 1033200-90-6
• MDL Number: MFCD09055233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56280077
• LogD (pH = 7.4): 0.8311833
• Log P: 0.99188393
• Molar Refractivity: 60.0784 cm^3
• Polarizability: 23.304878 Å^3
• Polar Surface Area: 32.34 Å^2