1-[(3-methoxyphenyl)methyl]piperidin-4-one

• ChemBase ID: 242897
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(Cc2cc(OC)ccc2)CCC(=O)CC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(=O)CC1
• InChI: InChI=1S/C13H17NO2/c1-16-13-4-2-3-11(9-13)10-14-7-5-12(15)6-8-14/h2-4,9H,5-8,10H2,1H3
• InChIKey: JKWQJPKVFRHUDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methoxyphenyl)methyl]piperidin-4-one
• IUPAC Traditional name: 1-[(3-methoxyphenyl)methyl]piperidin-4-one
• Synonyms: 1-[(3-methoxyphenyl)methyl]piperidin-4-one

Database IDs

• MDL Number: MFCD09942155
• PubChem SID: 164298807
• PubChem CID: 11959540

CALCULATED PROPERTIES

• Acid pKa: 17.956732
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9227954
• LogD (pH = 7.4): 1.7104849
• Log P: 1.7399347
• Molar Refractivity: 63.5393 cm^3
• Polarizability: 24.761198 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.745

Product Information

• Purity: 95%