(3S)-3-[(2,4,6-trimethylphenyl)methyl]piperazin-2-one

• ChemBase ID: 808531
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C1(=O)[C@@H](NCCN1)Cc1c(cc(cc1C)C)C
• Canonical SMILES: O=C1NCCN[C@H]1Cc1c(C)cc(cc1C)C
• InChI: InChI=1S/C14H20N2O/c1-9-6-10(2)12(11(3)7-9)8-13-14(17)16-5-4-15-13/h6-7,13,15H,4-5,8H2,1-3H3,(H,16,17)/t13-/m0/s1
• InChIKey: XUVYOYVYKMJDRH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2,4,6-trimethylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: (3S)-3-[(2,4,6-trimethylphenyl)methyl]piperazin-2-one
• Synonyms: (S)-3-(2,4,6-TRIMETHYL-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.703586
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.86536634
• LogD (pH = 7.4): 2.1713684
• Log P: 2.2956681
• Molar Refractivity: 69.7644 cm^3
• Polarizability: 26.838093 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%