1-benzyl(3,3,5,5-2H4)piperidin-4-one

• ChemBase ID: 161926
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C1(=O)CCN(CC1)Cc1ccccc1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C12H15NO/c14-12-6-8-13(9-7-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2
• InChIKey: SJZKULRDWHPHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl(3,3,5,5-^2H₄)piperidin-4-one
• IUPAC Traditional name: 1-benzyl(3,3,5,5-^2H₄)piperidin-4-one
• Synonyms: 1-(Phenylmethyl)-4-piperidinone-d4; 1-Benzyl-4-oxopiperidine-d4; NSC 77933-d4; N-Benzyl-4-piperidone-d4

Database IDs

• CAS Number: 88227-09-2
• PubChem SID: 162256061
• PubChem CID: 46783597

CALCULATED PROPERTIES

• Acid pKa: 17.897705
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54447687
• LogD (pH = 7.4): 1.7927368
• Log P: 1.8976059
• Molar Refractivity: 57.0761 cm^3
• Polarizability: 22.258698 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B288627

A labelled substituted piperidine as pesticide.

REFERENCES

• Nishizawa, R., et al.: Bioorg. Med. Chem. Lett., 20, 763 (2010)
• Liras, S., et al.: Bioorg. Med. Chem. Lett., 20, 503 (2010)