N-[(3S,4R)-3-methylpiperidin-4-yl]-N-phenyl(3,3,3-2H3)propanamide hydrochloride

• ChemBase ID: 175689
• Molecular Formular: C15H23ClN2O
• Molecular Mass: 282.80892
• Monoisotopic Mass: 282.14989105
• SMILES: Cl.[C@H]1([C@@H](CCNC1)N(C(=O)CC)c1ccccc1)C
• Canonical SMILES: CCC(=O)N([C@@H]1CCNC[C@@H]1C)c1ccccc1.Cl
• InChI: InChI=1S/C15H22N2O.ClH/c1-3-15(18)17(13-7-5-4-6-8-13)14-9-10-16-11-12(14)2;/h4-8,12,14,16H,3,9-11H2,1-2H3;1H/t12-,14+;/m0./s1
• InChIKey: NGCSJOMTORYNCC-DSHXVJGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-3-methylpiperidin-4-yl]-N-phenyl(3,3,3-^2H₃)propanamide hydrochloride
• IUPAC Traditional name: N-[(3S,4R)-3-methylpiperidin-4-yl]-N-phenyl(3,3,3-^2H₃)propanamide hydrochloride
• Synonyms: cis-N-(3-Methyl-4-piperidinyl)-N-phenylpropanamide-d3 Hydrochloride Salt; Normethyl Fentanyl-d3 Hydrochloride Salt

Database IDs

• CAS Number: 1217732-80-3
• PubChem SID: 164231599
• PubChem CID: 71751235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.327021
• LogD (pH = 7.4): -0.7365478
• Log P: 1.8986398
• Molar Refractivity: 73.2366 cm^3
• Polarizability: 28.906977 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

Safety Information

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

DETAILS

Toronto Research Chemicals - N734802

It is a novel, highly potent and selective agonist for opiate μ-receptors.

REFERENCES

• Cotton, R., et al.: Eur. J. Pharmacol., 97, 331 (1984)
• Portoghese, P.S., et al.: J. Med. Chem., 31, 836 (1984)
• Brandt, W., et al.: Drug Des. Discovery, 10, 257 (1984)