methyl 1-[2-(2H5)phenylethyl]-4-(N-phenylpropanamido)piperidine-4-carboxylate

• ChemBase ID: 163812
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: C1CC(CCN1CCc1ccccc1)(C(=O)OC)N(C(=O)CC)c1ccccc1
• Canonical SMILES: CCC(=O)N(C1(CCN(CC1)CCc1ccccc1)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C24H30N2O3/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20/h4-13H,3,14-19H2,1-2H3
• InChIKey: YDSDEBIZUNNPOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[2-(^2H₅)phenylethyl]-4-(N-phenylpropanamido)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-[2-(^2H₅)phenylethyl]-4-(N-phenylpropanamido)piperidine-4-carboxylate
• Synonyms: 4-[(1-Oxopropyl)phenylamino]-1-[2-(phenyl-d5)ethyl)]-4-piperidinecarboxylic Acid Methyl Ester; Carfentanyl-d5; R 31833-d5; Carfentanil-d5

Database IDs

• PubChem SID: 162257947
• PubChem CID: 46780189

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1664388
• LogD (pH = 7.4): 2.9341178
• Log P: 3.6675231
• Molar Refractivity: 114.376 cm^3
• Polarizability: 44.72746 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Oil

Safety Information

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

DETAILS

Toronto Research Chemicals - C183482

A labelled Fentanyl analogue as opioid receptor agonist.Controlled Substance.

REFERENCES

• Gear, et al.: Neuroscience, 66, 5 (1995)
• Boronat, et al.: Br. J. Pharmacol., 125, 175 ( 1998), Ozdogan., et al.: Eur. J. Pharmacol., 460, 127 (1995)