1-ethyl-2-methylpiperidin-4-one

• ChemBase ID: 275510
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1(C(CC(=O)CC1)C)CC
• Canonical SMILES: CCN1CCC(=O)CC1C
• InChI: InChI=1S/C8H15NO/c1-3-9-5-4-8(10)6-7(9)2/h7H,3-6H2,1-2H3
• InChIKey: XTKSUNDTBJILLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-methylpiperidin-4-one
• IUPAC Traditional name: 1-ethyl-2-methylpiperidin-4-one
• Synonyms: 1-ethyl-2-methylpiperidin-4-one

Database IDs

• MDL Number: MFCD14692736
• PubChem SID: 164331420
• PubChem CID: 21922819

CALCULATED PROPERTIES

• Acid pKa: 17.97341
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1111244
• LogD (pH = 7.4): 0.55257696
• Log P: 0.9465158
• Molar Refractivity: 41.6309 cm^3
• Polarizability: 16.334124 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.152

Product Information

• Purity: 95%