1-(1-methylpiperidin-4-yl)ethan-1-one

• ChemBase ID: 258064
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1(CCC(C(=O)C)CC1)C
• Canonical SMILES: CN1CCC(CC1)C(=O)C
• InChI: InChI=1S/C8H15NO/c1-7(10)8-3-5-9(2)6-4-8/h8H,3-6H2,1-2H3
• InChIKey: OOMMIHGVMHRTMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)ethanone
• Synonyms: 1-(1-methylpiperidin-4-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11553494
• PubChem SID: 164313974
• PubChem CID: 339122

CALCULATED PROPERTIES

• Acid pKa: 18.963766
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.2915287
• LogD (pH = 7.4): -0.5422159
• Log P: 0.59290564
• Molar Refractivity: 41.9211 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): -0.15

Product Information

• Purity: 95%