1-benzyl-5,6-dimethylpiperidin-3-one

• ChemBase ID: 275602
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1(C(C(CC(=O)C1)C)C)Cc1ccccc1
• Canonical SMILES: CC1N(CC(=O)CC1C)Cc1ccccc1
• InChI: InChI=1S/C14H19NO/c1-11-8-14(16)10-15(12(11)2)9-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: GBNPXKCPQPNLBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5,6-dimethylpiperidin-3-one
• IUPAC Traditional name: 1-benzyl-5,6-dimethylpiperidin-3-one
• Synonyms: 1-benzyl-5,6-dimethylpiperidin-3-one

Database IDs

• MDL Number: MFCD19381925
• PubChem SID: 164331512
• PubChem CID: 54593767

CALCULATED PROPERTIES

• Acid pKa: 19.05656
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6119157
• LogD (pH = 7.4): 2.668775
• Log P: 2.7308023
• Molar Refractivity: 66.0221 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): 2.94

Product Information

• Purity: 95%