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

• ChemBase ID: 234509
• Molecular Formular: C15H21NO2
• Molecular Mass: 247.33274
• Monoisotopic Mass: 247.15722892
• SMILES: c1(cc(C(=O)C)ccc1OC)CN1CCCCC1
• Canonical SMILES: COc1ccc(cc1CN1CCCCC1)C(=O)C
• InChI: InChI=1S/C15H21NO2/c1-12(17)13-6-7-15(18-2)14(10-13)11-16-8-4-3-5-9-16/h6-7,10H,3-5,8-9,11H2,1-2H3
• InChIKey: OSNILPMOSNGHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 93201-36-6
• MDL Number: MFCD00607768
• PubChem SID: 164290419
• PubChem CID: 566796

CALCULATED PROPERTIES

• Acid pKa: 16.243015
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30274266
• LogD (pH = 7.4): 1.8805944
• Log P: 2.164985
• Molar Refractivity: 73.6087 cm^3
• Polarizability: 28.425442 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 2.828

Product Information

• Purity: 95%