1-[1-methyl-6-(2-oxobutyl)piperidin-2-yl]butan-2-one

• ChemBase ID: 112129
• Molecular Formular: C14H25NO2
• Molecular Mass: 239.3538
• Monoisotopic Mass: 239.18852905
• SMILES: CCC(=O)CC1CCCC(CC(=O)CC)N1C
• Canonical SMILES: CCC(=O)CC1CCCC(N1C)CC(=O)CC
• InChI: InChI=1S/C14H25NO2/c1-4-13(16)9-11-7-6-8-12(15(11)3)10-14(17)5-2/h11-12H,4-10H2,1-3H3
• InChIKey: UKHHFOBGFNUOCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-methyl-6-(2-oxobutyl)piperidin-2-yl]butan-2-one
• IUPAC Traditional name: 1-[1-methyl-6-(2-oxobutyl)piperidin-2-yl]butan-2-one
• Synonyms: 8,10-DIETHYL LOBELIDIONE

Database IDs

• PubChem SID: 162106680
• PubChem CID: 278383

CALCULATED PROPERTIES

• Acid pKa: 18.212223
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31110042
• LogD (pH = 7.4): 1.4177256
• Log P: 2.6503847
• Molar Refractivity: 69.3945 cm^3
• Polarizability: 27.456673 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222678

MP Biomedicals Rare Chemical collection