ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate hydrochloride

• ChemBase ID: 169511
• Molecular Formular: C21H32ClNO4
• Molecular Mass: 397.93608
• Monoisotopic Mass: 397.20198619
• SMILES: C1C(CCN(C1)CCOCC1CCCO1)(C(=O)OCC)c1ccccc1.Cl
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCOCC1CCCO1)c1ccccc1.Cl
• InChI: InChI=1S/C21H31NO4.ClH/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19;/h3-5,7-8,19H,2,6,9-17H2,1H3;1H
• InChIKey: RNKWGTCIHDAZMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate hydrochloride
• IUPAC Traditional name: furethidine hydrochloride
• Synonyms: 4-Phenyl-1-[2-[(tetrahydro-2-furanyl)methoxy]ethyl]-4-piperidinecarboxylic Acid Ethyl Ester Hydrochloride; 4-Phenyl-1-[2-[(tetrahydrofurfuryl)oxy]ethyl]isonipecotic Acid Ethyl Ester Hydrochloride; Furethidine Hydrochloride

Database IDs

• CAS Number: 1177501-27-7
• PubChem SID: 162263643
• PubChem CID: 11971873

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.38171428
• LogD (pH = 7.4): 2.1432543
• Log P: 2.8274138
• Molar Refractivity: 101.7819 cm^3
• Polarizability: 40.166927 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F864130

Controlled substance (opiate). The drug has an addiction-forming or addiction-sustaining liability similar to Morphine.

REFERENCES

• Bayer, I., et al.: Acta Pharmaceutica Hungarica, 28, 216 (1958)