5-(2-phenylethyl)piperazin-2-one

• ChemBase ID: 808195
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1(=O)CNC(CN1)CCc1ccccc1
• Canonical SMILES: O=C1NCC(NC1)CCc1ccccc1
• InChI: InChI=1S/C12H16N2O/c15-12-9-13-11(8-14-12)7-6-10-4-2-1-3-5-10/h1-5,11,13H,6-9H2,(H,14,15)
• InChIKey: NKEVDLXFTKWYBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethyl)piperazin-2-one
• IUPAC Traditional name: 5-(2-phenylethyl)piperazin-2-one
• Synonyms: 5-PHENETHYL-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.626975
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.48119038
• LogD (pH = 7.4): 0.89524066
• Log P: 1.0477834
• Molar Refractivity: 59.1667 cm^3
• Polarizability: 23.308777 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%