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

• ChemBase ID: 808407
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: C1(=O)[C@H](NCCN1)Cc1ccc(cc1)C
• Canonical SMILES: O=C1NCCN[C@@H]1Cc1ccc(cc1)C
• InChI: InChI=1S/C12H16N2O/c1-9-2-4-10(5-3-9)8-11-12(15)14-7-6-13-11/h2-5,11,13H,6-8H2,1H3,(H,14,15)/t11-/m1/s1
• InChIKey: SEBXOJSAYRUCEN-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 14.54979
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.14384899
• LogD (pH = 7.4): 1.1490748
• Log P: 1.2688253
• Molar Refractivity: 59.682 cm^3
• Polarizability: 23.306824 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%