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

• ChemBase ID: 159164
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C1C(CCN(C1)C(=O)C)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C14H17NO2/c1-11(16)15-9-7-13(8-10-15)14(17)12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3
• InChIKey: RQVMJPJBWMFWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzoylpiperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-benzoylpiperidin-1-yl)ethanone
• Synonyms: 1-(4-Benzoyl-1-piperidinyl)ethanone; 1-Acetyl-4-benzoylpiperidine

Database IDs

• CAS Number: 25519-79-3
• PubChem SID: 162253299
• PubChem CID: 2740714

CALCULATED PROPERTIES

• Acid pKa: 16.320204
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2444134
• LogD (pH = 7.4): 1.2444135
• Log P: 1.2444135
• Molar Refractivity: 66.4583 cm^3
• Polarizability: 25.58993 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate; Methanol
• Apperance: Off-White Solid
• Melting Point: 83-85°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - A170625

A synthetic intermediate in the preparation of CNS depressants.

REFERENCES

• Duncan, R.L. Jr., et al.: J. Med. Chem., 13, 1, 1 (1970)
• Walsh, D., et al.: J. Med. Chem., 32, 105 (1970)
• Katritzky, A., et al.: Proc. Natl. Acad. Sci. USA., 105, 7359 (1970)