1-benzyl-2,2-dimethylpiperidin-3-one

• ChemBase ID: 236205
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1(C(C(=O)CCC1)(C)C)Cc1ccccc1
• Canonical SMILES: O=C1CCCN(C1(C)C)Cc1ccccc1
• InChI: InChI=1S/C14H19NO/c1-14(2)13(16)9-6-10-15(14)11-12-7-4-3-5-8-12/h3-5,7-8H,6,9-11H2,1-2H3
• InChIKey: FCLHNLYGDMFRFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2,2-dimethylpiperidin-3-one
• IUPAC Traditional name: 1-benzyl-2,2-dimethylpiperidin-3-one
• Synonyms: 1-benzyl-2,2-dimethylpiperidin-3-one

Database IDs

• MDL Number: MFCD22565844
• PubChem SID: 164292115
• PubChem CID: 71755658

CALCULATED PROPERTIES

• Acid pKa: 18.36305
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7977947
• LogD (pH = 7.4): 2.8836558
• Log P: 2.9507844
• Molar Refractivity: 66.3389 cm^3
• Polarizability: 25.950308 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%