(3R)-3-[(4-ethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 808464
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C1(=O)[C@H](NCCN1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C[C@H]1NCCNC1=O
• InChI: InChI=1S/C13H18N2O/c1-2-10-3-5-11(6-4-10)9-12-13(16)15-8-7-14-12/h3-6,12,14H,2,7-9H2,1H3,(H,15,16)/t12-/m1/s1
• InChIKey: NYHSSMSHLHAENE-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-[(4-ethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3R)-3-[(4-ethylphenyl)methyl]piperazin-2-one
• Synonyms: (R)-3-(4-ETHYL-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.586388
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3034777
• LogD (pH = 7.4): 1.5943444
• Log P: 1.713394
• Molar Refractivity: 64.283 cm^3
• Polarizability: 25.149973 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%