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

• ChemBase ID: 808447
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C1(=O)C(NCCN1)Cc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)CC1NCCNC1=O
• InChI: InChI=1S/C12H16N2O2/c1-16-10-4-2-3-9(7-10)8-11-12(15)14-6-5-13-11/h2-4,7,11,13H,5-6,8H2,1H3,(H,14,15)
• InChIKey: WFWZHYFXRAQLRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[(3-methoxyphenyl)methyl]piperazin-2-one
• Synonyms: 3-(3-METHOXY-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.119382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7513106
• LogD (pH = 7.4): 0.49325454
• Log P: 0.59773266
• Molar Refractivity: 61.104 cm^3
• Polarizability: 24.057222 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%