1-benzyl-3-methylpiperidin-4-one

• ChemBase ID: 80389
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(CC(C)C(=O)CC1)Cc1ccccc1
• Canonical SMILES: O=C1CCN(CC1C)Cc1ccccc1
• InChI: InChI=1S/C13H17NO/c1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
• InChIKey: OVQAJYCAXPHYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methylpiperidin-4-one
• IUPAC Traditional name: 1-benzyl-3-methylpiperidin-4-one
• Synonyms: 1-Benzyl-3-methylpiperidin-4-one; 3-Methyl-1-(phenylmethyl)-4-piperidinone; 1-Benzyl-3-methyl-4-oxopiperidine; 1-Benzyl-3-methylpiperidin-4-one; N-Benzyl-3-methyl-4-piperidinone; N-Benzyl-3-methyl-4-piperidone; 1-Benzyl-3-methyl-4-piperidone

Database IDs

• CAS Number: 34737-89-8
• MDL Number: MFCD00044806
• PubChem SID: 162067509
• PubChem CID: 560965

CALCULATED PROPERTIES

• Acid pKa: 17.946924
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8090858
• LogD (pH = 7.4): 2.2549794
• Log P: 2.4405923
• Molar Refractivity: 61.6506 cm^3
• Polarizability: 24.104416 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Pale Yellow Oil
• Hydrophobicity(logP): 2.345

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Corrosive

Product Information

• Purity: 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - B285680

A piperidine derivative used in the preparation of Fentanyl (F274990) analogs with analgesic activity.

REFERENCES

• Fifer, E.K. et al.: Eur. J. Med. Chem., 19, 519 (1984)