(3S)-3-{[4-(propan-2-yl)phenyl]methyl}piperazin-2-one

• ChemBase ID: 808466
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C1(=O)[C@@H](NCCN1)Cc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)C[C@@H]1NCCNC1=O)C
• InChI: InChI=1S/C14H20N2O/c1-10(2)12-5-3-11(4-6-12)9-13-14(17)16-8-7-15-13/h3-6,10,13,15H,7-9H2,1-2H3,(H,16,17)/t13-/m0/s1
• InChIKey: UOTPPGDFOAMDTP-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[4-(propan-2-yl)phenyl]methyl}piperazin-2-one
• IUPAC Traditional name: (3S)-3-[(4-isopropylphenyl)methyl]piperazin-2-one
• Synonyms: (S)-3-(4-ISOPROPYL-BENZYL)-PIPERAZIN-2-ONE

CALCULATED PROPERTIES

• Acid pKa: 14.618481
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5932287
• LogD (pH = 7.4): 1.882054
• Log P: 2.0004132
• Molar Refractivity: 68.8316 cm^3
• Polarizability: 26.993507 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%