1-methyl(2,2,6,6-2H4)piperidin-4-one

• ChemBase ID: 174192
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C1(=O)CCN(CC1)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-methyl(2,2,6,6-^2H₄)piperidin-4-one
• IUPAC Traditional name: 1-methyl(2,2,6,6-^2H₄)piperidin-4-one
• Synonyms: N-Methyl-4-piperidone-d4; 1-Methyl-4-oxopiperidine-d4; NSC 66491-d4; 1-Methyl-4-piperidone-2,2,6,6-d4

Database IDs

• CAS Number: 1189723-14-5
• PubChem SID: 164230102
• PubChem CID: 45039884

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

• Solubility: Dichloromethane; Methanol
• Apperance: Light Yellow Liquid