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

• ChemBase ID: 170517
• Molecular Formular: C22H29ClN2O2
• Molecular Mass: 388.93086
• Monoisotopic Mass: 388.19175586
• SMILES: C1CN(CCC1N(c1ccccc1)C(=O)CC)CC(c1ccccc1)O.Cl
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)CC(c1ccccc1)O.Cl
• InChI: InChI=1S/C22H28N2O2.ClH/c1-2-22(26)24(19-11-7-4-8-12-19)20-13-15-23(16-14-20)17-21(25)18-9-5-3-6-10-18;/h3-12,20-21,25H,2,13-17H2,1H3;1H
• InChIKey: NTUISTSMMNDSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenyl(3,3,3-^2H₃)propanamide hydrochloride
• IUPAC Traditional name: N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenyl(3,3,3-^2H₃)propanamide hydrochloride
• Synonyms: N-[1-(2-Hydroxy-2-phenylethyl)-4-piperidinyl]-N-phenylpropanamide-d3 Hydrochloride; N-[1-(β-Hydroxyphenethyl)-4-piperidyl]propionanilide-d3 Hydrochloride; NIH 10506-d3; R 4333-d3; β-Hydroxy Fentanyl-d3 Hydrochloride

Database IDs

• PubChem SID: 164226427
• PubChem CID: 71749008

CALCULATED PROPERTIES

• Acid pKa: 14.111604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19146234
• LogD (pH = 7.4): 1.9639229
• Log P: 2.8965025
• Molar Refractivity: 104.69 cm^3
• Polarizability: 40.963516 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 215-219°C

Safety Information

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

DETAILS

Toronto Research Chemicals - H942402

A labelled Fentanyl analog. An opiate receptor.Controlled Substance.

REFERENCES

• van Bever, W., et al.: J. Med. Chem., 17, 1047 (1974)
• Ohta, H., et al.: J. Anal. Toxicol., 23, 280 (1974)
• Palleschi, L., et al.: J. Pharm. Biomed. Anal., 32, 329 (1974)
• Koch, D., et al.: J. Pharm. Biomed. Anal., 34, 577 (1974)