4-benzyl-3,3-dimethylpiperazin-2-one

• ChemBase ID: 270493
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(C(C(=O)NCC1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C1NCCN(C1(C)C)Cc1ccccc1
• InChI: InChI=1S/C13H18N2O/c1-13(2)12(16)14-8-9-15(13)10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,14,16)
• InChIKey: XERYXNGGIFSBII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3,3-dimethylpiperazin-2-one
• IUPAC Traditional name: 4-benzyl-3,3-dimethylpiperazin-2-one
• Synonyms: 4-benzyl-3,3-dimethylpiperazin-2-one

Database IDs

• MDL Number: MFCD02930378
• PubChem SID: 164326403
• PubChem CID: 50987581

CALCULATED PROPERTIES

• Acid pKa: 14.494381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.010035617
• LogD (pH = 7.4): 1.4545183
• Log P: 1.6393645
• Molar Refractivity: 64.6424 cm^3
• Polarizability: 25.227594 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 2.573

Product Information

• Purity: 95%