1,3-dimethylpiperidin-4-one

• ChemBase ID: 80365
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1(CCC(=O)C(C1)C)C
• Canonical SMILES: CN1CCC(=O)C(C1)C
• InChI: InChI=1S/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3
• InChIKey: BGDGMIWDPMJYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethylpiperidin-4-one
• IUPAC Traditional name: 1,3-dimethylpiperidin-4-one
• Synonyms: 1,3-dimethylpiperidin-4-one; 1,3-DIMETHYL-4-PIPERIDONE

Database IDs

• CAS Number: 4629-80-5
• MDL Number: MFCD00100893
• PubChem SID: 162067485
• PubChem CID: 107311

CALCULATED PROPERTIES

• Acid pKa: 17.943378
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0328983
• LogD (pH = 7.4): 0.4841738
• Log P: 0.71611905
• Molar Refractivity: 37.038 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.504

Product Information

• Purity: 95%; 95+%; 98%