2-(4-acetylphenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase ID: 232547
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)COc2ccc(C(=O)C)cc2)CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H19NO3/c1-12(17)13-5-7-14(8-6-13)19-11-15(18)16-9-3-2-4-10-16/h5-8H,2-4,9-11H2,1H3
• InChIKey: HFHLKKYWNAOHCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-acetylphenoxy)-1-(piperidin-1-yl)ethanone
• Synonyms: 1-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]ethanone

Database IDs

• CAS Number: 31188-99-5
• MDL Number: MFCD01673291
• PubChem SID: 164288457
• PubChem CID: 35751

CALCULATED PROPERTIES

• Acid pKa: 16.096357
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.341981
• LogD (pH = 7.4): 1.341981
• Log P: 1.341981
• Molar Refractivity: 72.7662 cm^3
• Polarizability: 28.112537 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.906

Product Information

• Purity: 95%