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

• ChemBase ID: 84878
• Molecular Formular: C8H13NO
• Molecular Mass: 139.19492
• Monoisotopic Mass: 139.09971404
• SMILES: N1(C(=O)C)CCC(=C)CC1
• Canonical SMILES: CC(=O)N1CCC(=C)CC1
• InChI: InChI=1S/C8H13NO/c1-7-3-5-9(6-4-7)8(2)10/h1,3-6H2,2H3
• InChIKey: SCRVAOXFSUATBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00831797
• PubChem SID: 162071994
• PubChem CID: 2794962

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.20680253
• LogD (pH = 7.4): 0.20680322
• Log P: 0.20680322
• Molar Refractivity: 40.7274 cm^3
• Polarizability: 15.701157 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true