1-[2-(4-methoxyphenyl)ethyl]piperidin-4-one

• ChemBase ID: 263012
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(CCC(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(=O)CC1
• InChI: InChI=1S/C14H19NO2/c1-17-14-4-2-12(3-5-14)6-9-15-10-7-13(16)8-11-15/h2-5H,6-11H2,1H3
• InChIKey: BAPDJTACENRPEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]piperidin-4-one
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]piperidin-4-one
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]piperidin-4-one

Database IDs

• MDL Number: MFCD09939979
• PubChem SID: 164318922
• PubChem CID: 14793782

CALCULATED PROPERTIES

• Acid pKa: 17.853228
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6854833
• LogD (pH = 7.4): 1.92597
• Log P: 2.028596
• Molar Refractivity: 68.2943 cm^3
• Polarizability: 26.528938 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.12

Product Information

• Purity: 95%