N-phenyl-N-(piperidin-4-yl)(3,3,3-2H3)propanamide hydrochloride

• ChemBase ID: 175622
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: C1CNCCC1N(c1ccccc1)C(=O)CC.Cl
• Canonical SMILES: CCC(=O)N(c1ccccc1)C1CCNCC1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13;/h3-7,13,15H,2,8-11H2,1H3;1H
• InChIKey: KQGAIRYUMBGZQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-N-(piperidin-4-yl)(3,3,3-^2H₃)propanamide hydrochloride
• IUPAC Traditional name: N-phenyl-N-(piperidin-4-yl)(3,3,3-^2H₃)propanamide hydrochloride
• Synonyms: N-Phenyl-N-4-piperidinylpropanamide; N-4-Piperidylpropionanilide Hydrochloride; 4-(N-Propionanilido)piperidine Hydrochloride; N-Phenyl-N-(4-piperidinyl)propanamide Hydrochloride; N-Phenyl-N-4-piperidinylpropionamide Hydrochloride; N-[Piperidin-4-yl]-N-phenylpropionamide Hydrochloride; Norfentanyl Hydrochloride; N-Phenyl-N-4-piperidinylpropanamide-d3; N-4-Piperidylpropionanilide-d3 Hydrochloride; 4-(N-Propionanilido)piperidine-d3 Hydrochloride; N-Phenyl-N-(4-piperidinyl)propanamide-d3 Hydrochloride; N-Phenyl-N-4-piperidinylpropionamide-d3 Hydrochloride; N-[Piperidin-4-yl]-N-phenylpropionamide-d3 Hydrochloride; Norfentanyl-d3 Hydrochloride

Database IDs

• CAS Number: 22352-81-4
• PubChem SID: 164231532
• PubChem CID: 71751197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8007901
• LogD (pH = 7.4): -1.114998
• Log P: 1.4193163
• Molar Refractivity: 68.8202 cm^3
• Polarizability: 27.062136 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White to Off-White Solid

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Hygroscopic

DETAILS

Toronto Research Chemicals - N680970

Major hepatic metabolite of Fentanyl (F274990).

Toronto Research Chemicals - N680972

Major hepatic labelled metabolite of Fentanyl (F274990).

REFERENCES

• Henriksen, G., et al.: J. Med. Chem., 48, 7720 (2005)
• Higashikawa, Y., et al.: J. Health Sci., 54, 629 (2005)
• Langman, L., et al.: J. Anal. Toxicol., 33, 447 (2005)
• Henriksen, G., et al.: J. Med. Chem., 48, 7720 (2005)
• Higashikawa, Y., et al.: J. Health Sci., 54, 629 (2005)
• Langman, L., et al.: J. Anal. Toxicol., 33, 447 (2005)