1-(2-methoxyphenyl)piperidin-4-one

• ChemBase ID: 238689
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(c2c(OC)cccc2)CCC(=O)CC1
• Canonical SMILES: COc1ccccc1N1CCC(=O)CC1
• InChI: InChI=1S/C12H15NO2/c1-15-12-5-3-2-4-11(12)13-8-6-10(14)7-9-13/h2-5H,6-9H2,1H3
• InChIKey: BIDXDLVTUIFALP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 218610-31-2
• MDL Number: MFCD09055170
• PubChem SID: 164294599
• PubChem CID: 22615413

CALCULATED PROPERTIES

• Acid pKa: 18.574545
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.904942
• LogD (pH = 7.4): 1.906561
• Log P: 1.9065818
• Molar Refractivity: 59.4252 cm^3
• Polarizability: 22.536335 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.558

Product Information

• Purity: 95%