1-(2H3)methylpiperidin-4-one

• ChemBase ID: 174267
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C1CN(CCC1=O)C
• Canonical SMILES: CN1CCC(=O)CC1
• InChI: InChI=1S/C6H11NO/c1-7-4-2-6(8)3-5-7/h2-5H2,1H3
• InChIKey: HUUPVABNAQUEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methylpiperidin-4-one
• IUPAC Traditional name: 1-(^2H₃)methylpiperidin-4-one
• Synonyms: N-Methyl-d3-4-piperidone; 1-Methyl-d3-4-oxopiperidine; NSC 66491-d3; 1-Methyl-d3-4-piperidone

Database IDs

• PubChem SID: 164230177
• PubChem CID: 71750567

CALCULATED PROPERTIES

• Acid pKa: 17.888731
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3481922
• LogD (pH = 7.4): 0.024017591
• Log P: 0.17313279
• Molar Refractivity: 32.4635 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Brown Oil