N-(1-benzylpiperidin-4-yl)-N-phenyl(3,3,3-2H3)propanamide

• ChemBase ID: 161544
• Molecular Formular: C21H26N2O
• Molecular Mass: 322.44394
• Monoisotopic Mass: 322.20451346
• SMILES: C1CN(CCC1N(c1ccccc1)C(=O)CC)Cc1ccccc1
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3
• InChIKey: POQDXIFVWVZVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzylpiperidin-4-yl)-N-phenyl(3,3,3-^2H₃)propanamide
• IUPAC Traditional name: N-(1-benzylpiperidin-4-yl)-N-phenyl(3,3,3-^2H₃)propanamide
• Synonyms: N-Phenyl-N-[1-(phenylmethyl)-4-piperidinyl]-propanamide-d3; N-(1-Benzyl-4-piperidyl)propionanilide-d3; 1-Benzyl-4-(N-phenylpropionamido-d3)piperidine; NSC 73402-d3; R 4129-d3; Benzyl Fentanyl-d3

Database IDs

• PubChem SID: 162255679
• PubChem CID: 46780730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6696357
• LogD (pH = 7.4): 2.4244776
• Log P: 3.5268373
• Molar Refractivity: 98.7275 cm^3
• Polarizability: 38.53096 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B276582

A Labelled Fentanyl analog. An opiate receptor.

REFERENCES

• Mather, L., et al.: Clin. Pharmacokinet., 8, 422 (1983)
• Muijsers, R., et al.: Drugs, 61, 2289 (1983)
• Day, J., et al.: J. Anal. Toxicol., 27, 513 (1983)
• Huynh, N., et al.: J. Pharm. Biomed. Anal., 37, 1095 (1983)