N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl](2H3)acetamide

• ChemBase ID: 173224
• Molecular Formular: C22H28N2O
• Molecular Mass: 336.47052
• Monoisotopic Mass: 336.22016353
• SMILES: C1CN(CCC1N(c1ccccc1)C(=O)C)C(Cc1ccccc1)C
• Canonical SMILES: CC(N1CCC(CC1)N(c1ccccc1)C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O/c1-18(17-20-9-5-3-6-10-20)23-15-13-22(14-16-23)24(19(2)25)21-11-7-4-8-12-21/h3-12,18,22H,13-17H2,1-2H3
• InChIKey: OKTLVZBUKMRPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl](^2H₃)acetamide
• IUPAC Traditional name: N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl](^2H₃)acetamide
• Synonyms: N-[1-(1-Methyl-2-phenylethyl)-4-piperidinyl]-N-phenylacetamide-d3; NIH 10354-d3; α-Methyl(acetyl-d3)fentanyl; α-Methyl Acetyl-d3 Fentanyl

Database IDs

• PubChem SID: 164229134
• PubChem CID: 71750168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.32922378
• LogD (pH = 7.4): 1.9213341
• Log P: 3.5315378
• Molar Refractivity: 103.2744 cm^3
• Polarizability: 40.300243 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M275322

A labelled analog of Fentanyl (F274990); an opiate receptor. Analgesic drug.

REFERENCES

• Henderson, G.L. et al.: J. Forenic Sci., 33, 569 )1988); Ohta, H. et al.: J. Anal. Toxicol., 23, 280 (1999)