1-[2-(benzyloxy)ethyl]piperidin-4-one

• ChemBase ID: 44570
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: N1(CCC(=O)CC1)CCOCc1ccccc1
• Canonical SMILES: O=C1CCN(CC1)CCOCc1ccccc1
• InChI: InChI=1S/C14H19NO2/c16-14-6-8-15(9-7-14)10-11-17-12-13-4-2-1-3-5-13/h1-5H,6-12H2
• InChIKey: PYNDXOVZONJXIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(benzyloxy)ethyl]piperidin-4-one
• IUPAC Traditional name: 1-[2-(benzyloxy)ethyl]piperidin-4-one
• Synonyms: 1-[2-(Benzyloxy)ethyl]tetrahydro-4(1H)-pyridinone

Database IDs

• MDL Number: MFCD09152745
• PubChem SID: 162049333
• PubChem CID: 24213896

CALCULATED PROPERTIES

• Acid pKa: 18.073877
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.86314523
• LogD (pH = 7.4): 1.8052973
• Log P: 1.8506304
• Molar Refractivity: 68.1196 cm^3
• Polarizability: 26.619877 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%