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

• ChemBase ID: 306772
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)CNCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNCC1=O
• InChI: InChI=1S/C12H16N2O2/c1-16-11-4-2-3-10(7-11)9-14-6-5-13-8-12(14)15/h2-4,7,13H,5-6,8-9H2,1H3
• InChIKey: XAQGCNGAICHOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893747-81-4
• MDL Number: MFCD06803969

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2338934
• LogD (pH = 7.4): 0.16009068
• Log P: 0.32079127
• Molar Refractivity: 61.5004 cm^3
• Polarizability: 24.055288 Å^3
• Polar Surface Area: 41.57 Å^2