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

• ChemBase ID: 258065
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(CCC(C(=O)C)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)C(=O)C
• InChI: InChI=1S/C9H17NO/c1-3-10-6-4-9(5-7-10)8(2)11/h9H,3-7H2,1-2H3
• InChIKey: IPSQVLAPDZRYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11637839
• PubChem SID: 164313975
• PubChem CID: 43307262

CALCULATED PROPERTIES

• Acid pKa: 18.949293
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.1268895
• LogD (pH = 7.4): -0.44576874
• Log P: 0.9497136
• Molar Refractivity: 46.6697 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.379

Product Information

• Purity: 95%