1-(4-ethylphenyl)piperidin-4-one

• ChemBase ID: 264546
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: N1(c2ccc(cc2)CC)CCC(=O)CC1
• Canonical SMILES: CCc1ccc(cc1)N1CCC(=O)CC1
• InChI: InChI=1S/C13H17NO/c1-2-11-3-5-12(6-4-11)14-9-7-13(15)8-10-14/h3-6H,2,7-10H2,1H3
• InChIKey: LOKGYBQCMXQCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)piperidin-4-one
• IUPAC Traditional name: 1-(4-ethylphenyl)piperidin-4-one
• Synonyms: 1-(4-ethylphenyl)piperidin-4-one

Database IDs

• MDL Number: MFCD09929586
• PubChem SID: 164320456
• PubChem CID: 21021943

CALCULATED PROPERTIES

• Acid pKa: 18.244873
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.968766
• LogD (pH = 7.4): 3.021527
• Log P: 3.022243
• Molar Refractivity: 62.6042 cm^3
• Polarizability: 23.630537 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.563

Product Information

• Purity: 95%