1-(3-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase ID: 307103
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: N1(C(=O)C(NCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCNC(C1=O)C
• InChI: InChI=1S/C12H16N2O2/c1-9-12(15)14(7-6-13-9)10-4-3-5-11(8-10)16-2/h3-5,8-9,13H,6-7H2,1-2H3
• InChIKey: QYZQFFWCHUDOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC Traditional name: 1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• Synonyms: 1-(3-methoxyphenyl)-3-methylpiperazin-2-one

Database IDs

• MDL Number: MFCD06804027

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48542356
• LogD (pH = 7.4): 0.7274396
• Log P: 0.82304084
• Molar Refractivity: 61.1593 cm^3
• Polarizability: 24.04586 Å^3
• Polar Surface Area: 41.57 Å^2