4,4-diphenyl-6-(piperidin-1-yl)(1,1,1-2H3)hexan-3-one hydrochloride

• ChemBase ID: 175705
• Molecular Formular: C23H30ClNO
• Molecular Mass: 371.9434
• Monoisotopic Mass: 371.20159227
• SMILES: C1N(CCCC1)CCC(C(=O)CC)(c1ccccc1)c1ccccc1.Cl
• Canonical SMILES: CCC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCCCC1.Cl
• InChI: InChI=1S/C23H29NO.ClH/c1-2-22(25)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)16-19-24-17-10-5-11-18-24;/h3-4,6-9,12-15H,2,5,10-11,16-19H2,1H3;1H
• InChIKey: BYFNKPUNAMNENO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-diphenyl-6-(piperidin-1-yl)(1,1,1-^2H₃)hexan-3-one hydrochloride
• IUPAC Traditional name: 4,4-diphenyl-6-(piperidin-1-yl)(1,1,1-^2H₃)hexan-3-one hydrochloride
• Synonyms: 1-Piperidino-3,3-diphenyl-4-hexanone-d3 Hydrochloride; 4,4-Diphenyl-6-(1-piperidyl)-3-hexanone-d3 Hydrochloride; Hexalgon-d3 Hydrochloride; Hoechst 10495-d3 Hydrochloride; Norpipanone-d3 Hydrochloride

Database IDs

• PubChem SID: 164231615
• PubChem CID: 71751239

CALCULATED PROPERTIES

• Acid pKa: 18.786007
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.208062
• LogD (pH = 7.4): 3.7692406
• Log P: 5.440963
• Molar Refractivity: 104.9921 cm^3
• Polarizability: 41.120773 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - N825552

A labelled analog of the opioid analgesic Dipipanone (D491915). Controlled Substance.

REFERENCES

• Kuhnert-Brandstaetter, M. et al.: Pharmac. Acta Helv., 50, 360 (1975)