1-(3-ethoxypropyl)-3-methylpiperidin-4-one

• ChemBase ID: 275737
• Molecular Formular: C11H21NO2
• Molecular Mass: 199.28994
• Monoisotopic Mass: 199.15722892
• SMILES: C1(=O)C(CN(CC1)CCCOCC)C
• Canonical SMILES: CCOCCCN1CCC(=O)C(C1)C
• InChI: InChI=1S/C11H21NO2/c1-3-14-8-4-6-12-7-5-11(13)10(2)9-12/h10H,3-9H2,1-2H3
• InChIKey: LBYQCFRBHQMJGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-ethoxypropyl)-3-methylpiperidin-4-one
• IUPAC Traditional name: 1-(3-ethoxypropyl)-3-methylpiperidin-4-one
• Synonyms: 1-(3-ethoxypropyl)-3-methylpiperidin-4-one

Database IDs

• MDL Number: MFCD14692441
• PubChem SID: 164331647
• PubChem CID: 54593834

CALCULATED PROPERTIES

• Acid pKa: 17.92945
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7586538
• LogD (pH = 7.4): 0.81023127
• Log P: 1.0859113
• Molar Refractivity: 57.6955 cm^3
• Polarizability: 22.55125 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.402

Product Information

• Purity: 95%