1-[(4-methoxyphenyl)methyl]piperidin-4-one

• ChemBase ID: 29860
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: C1N(CCC(=O)C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CCC(=O)CC1
• InChI: InChI=1S/C13H17NO2/c1-16-13-4-2-11(3-5-13)10-14-8-6-12(15)7-9-14/h2-5H,6-10H2,1H3
• InChIKey: ALUMNZBTDKQKNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]piperidin-4-one
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]piperidin-4-one
• Synonyms: 1-(4-Methoxybenzyl)piperidin-4-one

Database IDs

• MDL Number: MFCD09938405
• PubChem SID: 160993167
• PubChem CID: 11959580

CALCULATED PROPERTIES

• Acid pKa: 17.949553
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8613284
• LogD (pH = 7.4): 1.7053971
• Log P: 1.7399347
• Molar Refractivity: 63.5393 cm^3
• Polarizability: 24.761166 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90+%