1-benzyl-2,6-dimethylpiperidin-4-one

• ChemBase ID: 275545
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1(C(CC(=O)CC1C)C)Cc1ccccc1
• Canonical SMILES: CC1CC(=O)CC(N1Cc1ccccc1)C
• InChI: InChI=1S/C14H19NO/c1-11-8-14(16)9-12(2)15(11)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: RZABKAGQMPNUFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,6-dimethylpiperidin-4-one
• IUPAC Traditional name: 1-benzyl-2,6-dimethylpiperidin-4-one
• Synonyms: 1-benzyl-2,6-dimethylpiperidin-4-one

Database IDs

• MDL Number: MFCD12403906
• PubChem SID: 164331455
• PubChem CID: 15714117

CALCULATED PROPERTIES

• Acid pKa: 18.265701
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8288955
• LogD (pH = 7.4): 2.4261281
• Log P: 2.730756
• Molar Refractivity: 65.9137 cm^3
• Polarizability: 25.95031 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.864

Product Information

• Purity: 95%