(3R,5S)-1-benzyl-3,5-dimethylpiperidin-4-one

• ChemBase ID: 294752
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: O=C1[C@@H](C)CN(Cc2ccccc2)C[C@H]1C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](C1=O)C)Cc1ccccc1
• InChI: InChI=1S/C14H19NO/c1-11-8-15(9-12(2)14(11)16)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12+
• InChIKey: KUUYMZATYJQLLZ-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-benzyl-3,5-dimethylpiperidin-4-one
• IUPAC Traditional name: (3R,5S)-1-benzyl-3,5-dimethylpiperidin-4-one
• Synonyms: (3S,5R)-1-Benzyl-3,5-dimethylpiperidin-4-one

Database IDs

• CAS Number: 324769-03-1
• PubChem SID: 180680283
• PubChem CID: 59130974

CALCULATED PROPERTIES

• Acid pKa: 18.2094
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0684564
• LogD (pH = 7.4): 2.6719542
• Log P: 2.9835784
• Molar Refractivity: 66.2251 cm^3
• Polarizability: 25.950314 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%