N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl](3,3,3-2H3)propanamide

• ChemBase ID: 169094
• Molecular Formular: C22H27FN2O
• Molecular Mass: 354.4609832
• Monoisotopic Mass: 354.21074171
• SMILES: C1CN(CCC1N(c1ccc(cc1)F)C(=O)CC)CCc1ccccc1
• Canonical SMILES: CCC(=O)N(c1ccc(cc1)F)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H27FN2O/c1-2-22(26)25(20-10-8-19(23)9-11-20)21-13-16-24(17-14-21)15-12-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3
• InChIKey: KXUBAVLIJFTASZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl](3,3,3-^2H₃)propanamide
• IUPAC Traditional name: N-(4-fluorophenyl)-N-[1-(2-phenylethyl)piperidin-4-yl](3,3,3-^2H₃)propanamide
• Synonyms: N-(4-Fluorophenyl)-N-[1-(2-phenylethyl)-4-piperidinyl]propanamide-d3; p-Fluoro Fentanyl-d3

Database IDs

• CAS Number: 1189887-65-7
• PubChem SID: 162263226
• PubChem CID: 46781607

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9080564
• LogD (pH = 7.4): 2.6023571
• Log P: 3.9582005
• Molar Refractivity: 103.6989 cm^3
• Polarizability: 39.905334 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Light Yellow Solid
• Melting Point: 104-106°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - F588482

Labelled Fentanyl analog. An opioid receptor.Controlled Substance.

REFERENCES

• Hammargren, W., et al.: J. Anal. Toxicol., 12, 183 (1988)
• Sevarino, F., et al.: J. Clin. Anesth., 9, 173 (1988)
• Lambropoulos, J., et al.: J. Pharm. Biomed. Anal., 23, 421 (1988)
• Kornick, C., et al.: Drug Saf., 26, 951 (1988)