1-(1-methylpiperidin-3-yl)ethan-1-one

• ChemBase ID: 258063
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C1(CN(CCC1)C)C(=O)C
• Canonical SMILES: CN1CCCC(C1)C(=O)C
• InChI: InChI=1S/C8H15NO/c1-7(10)8-4-3-5-9(2)6-8/h8H,3-6H2,1-2H3
• InChIKey: JSIDVBVMOLHBID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-methylpiperidin-3-yl)ethanone
• Synonyms: 1-(1-methylpiperidin-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11637836
• PubChem SID: 164313973
• PubChem CID: 13266409

CALCULATED PROPERTIES

• Acid pKa: 18.694115
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.3509483
• LogD (pH = 7.4): -0.6826802
• Log P: 0.7488131
• Molar Refractivity: 41.7671 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): 0.779

Product Information

• Purity: 95%