4-benzyl-5-(2-methylpropyl)piperazin-2-one

• ChemBase ID: 801358
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: C1(=O)CN(C(CN1)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(CC1CNC(=O)CN1Cc1ccccc1)C
• InChI: InChI=1S/C15H22N2O/c1-12(2)8-14-9-16-15(18)11-17(14)10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,16,18)
• InChIKey: HHDDOTLYENLVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(2-methylpropyl)piperazin-2-one
• IUPAC Traditional name: 4-benzyl-5-(2-methylpropyl)piperazin-2-one
• Synonyms: 4-BENZYL-5-ISOBUTYLPIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.672043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44216913
• LogD (pH = 7.4): 2.0220597
• Log P: 2.3085196
• Molar Refractivity: 73.5276 cm^3
• Polarizability: 28.917053 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%