1-(3-methoxybenzoyl)piperazine

• ChemBase ID: 50267
• Molecular Formular: C12H16N2O2
• Molecular Mass: 220.26764
• Monoisotopic Mass: 220.12117776
• SMILES: C(=O)(N1CCNCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCNCC1
• InChI: InChI=1S/C12H16N2O2/c1-16-11-4-2-3-10(9-11)12(15)14-7-5-13-6-8-14/h2-4,9,13H,5-8H2,1H3
• InChIKey: IPZDOXRVWBCKCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxybenzoyl)piperazine
• IUPAC Traditional name: 1-(3-methoxybenzoyl)piperazine
• Synonyms: (3-Methoxyphenyl)(1-piperazinyl)methanone; 1-(3-methoxybenzoyl)piperazine

Database IDs

• CAS Number: 100939-89-7
• MDL Number: MFCD01829255
• PubChem SID: 162055030
• PubChem CID: 3699556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6963726
• LogD (pH = 7.4): 0.01751751
• Log P: 0.5776386
• Molar Refractivity: 62.1484 cm^3
• Polarizability: 23.841887 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false