4-benzoyl-3-methylpiperazin-2-one

• ChemBase ID: 286471
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: N1(C(=O)c2ccccc2)C(C(=O)NCC1)C
• Canonical SMILES: CC1C(=O)NCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C12H14N2O2/c1-9-11(15)13-7-8-14(9)12(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,15)
• InChIKey: WOPYVIDWKPDYRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-3-methylpiperazin-2-one
• IUPAC Traditional name: 4-benzoyl-3-methylpiperazin-2-one
• Synonyms: 4-benzoyl-3-methylpiperazin-2-one

Database IDs

• MDL Number: MFCD02931654
• PubChem SID: 180672002
• PubChem CID: 350460

CALCULATED PROPERTIES

• Acid pKa: 13.938993
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56319416
• LogD (pH = 7.4): 0.5631942
• Log P: 0.5631943
• Molar Refractivity: 60.2582 cm^3
• Polarizability: 22.858036 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.08

Product Information

• Purity: 95%