1-(4-ethylphenyl)-2-methyl-3-[(2H10)piperidin-1-yl]propan-1-one hydrochloride

• ChemBase ID: 168027
• Molecular Formular: C17H26ClNO
• Molecular Mass: 295.84744
• Monoisotopic Mass: 295.17029214
• SMILES: c1c(ccc(c1)C(=O)C(CN1CCCCC1)C)CC.Cl
• Canonical SMILES: CCc1ccc(cc1)C(=O)C(CN1CCCCC1)C.Cl
• InChI: InChI=1S/C17H25NO.ClH/c1-3-15-7-9-16(10-8-15)17(19)14(2)13-18-11-5-4-6-12-18;/h7-10,14H,3-6,11-13H2,1-2H3;1H
• InChIKey: GTAXGNCCEYZRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-2-methyl-3-[(^2H₁₀)piperidin-1-yl]propan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-ethylphenyl)-2-methyl-3-[(^2H₁₀)piperidin-1-yl]propan-1-one hydrochloride
• Synonyms: 1-(4-Ethylphenyl)-2-methyl-3-(1-piperidinyl-d10)-1-propanone Hydrochloride; 4'-Ethyl-2-methyl-3-(piperidino-d10)propiophenone Hydrochloride; E 0646-d10; EMPP-d10; Mional-d10; Myonal-d10; Eperisone-d10 Hydrochloride

Database IDs

• PubChem SID: 162262159
• PubChem CID: 71316345

CALCULATED PROPERTIES

• Acid pKa: 16.344526
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9391609
• LogD (pH = 7.4): 2.6228986
• Log P: 4.010747
• Molar Refractivity: 80.9479 cm^3
• Polarizability: 31.38915 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 169-171°C

Safety Information

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

DETAILS

Toronto Research Chemicals - E565802

Labelled Eperisone (E565800). A spasmolytic agent related structurally to Tolperisone (T535475). Muscle relaxant (skeletal).

REFERENCES

• Catterall, W., et al.: J. Biol. Chem., 256, 892 (1981)
• Farkas, S., et al.: Br. J. Pharmacol., 114, 1193 (1981)
• Xing, J., et al: Brain Res., 901, 128 (1981)
• Sakaue, A., et al.: J. Pharmacol. Sci., 95, 181 (1981)