1-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]ethan-1-one

• ChemBase ID: 242264
• Molecular Formular: C16H23NO2
• Molecular Mass: 261.35932
• Monoisotopic Mass: 261.17287898
• SMILES: c1(cc(C(=O)C)ccc1OCC)CN1CCCCC1
• Canonical SMILES: CCOc1ccc(cc1CN1CCCCC1)C(=O)C
• InChI: InChI=1S/C16H23NO2/c1-3-19-16-8-7-14(13(2)18)11-15(16)12-17-9-5-4-6-10-17/h7-8,11H,3-6,9-10,12H2,1-2H3
• InChIKey: NDCJDMYHUYGAJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]ethanone
• Synonyms: 1-[4-ethoxy-3-(piperidin-1-ylmethyl)phenyl]ethanone

Database IDs

• MDL Number: MFCD00607769
• PubChem SID: 164298174
• PubChem CID: 2243928

CALCULATED PROPERTIES

• Acid pKa: 16.23991
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7213569
• LogD (pH = 7.4): 2.267008
• Log P: 2.521793
• Molar Refractivity: 78.3573 cm^3
• Polarizability: 30.26933 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34 - 36°C
• Hydrophobicity(logP): 3.357

Product Information

• Purity: 95%