1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one

• ChemBase ID: 168026
• Molecular Formular: C17H25NO
• Molecular Mass: 259.3865
• Monoisotopic Mass: 259.19361443
• SMILES: c1c(ccc(c1)C(=O)C(CN1CCCCC1)C)CC
• Canonical SMILES: CCc1ccc(cc1)C(=O)C(CN1CCCCC1)C
• InChI: InChI=1S/C17H25NO/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
• InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one
• IUPAC Traditional name: (+-)-eperisone
• Synonyms: 1-(4-Ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone Hydrochloride; 4'-Ethyl-2-methyl-3-piperidinopropiophenone Hydrochloride; E 0646; EMPP; Mional; Myonal; Eperisone Hydrochloride; 1-(4-Ethylphenyl)-2-Methyl-3-(piperidin-1-yl)propan-1-one

Database IDs

• CAS Number: 64840-90-0; 56839-43-1
• PubChem SID: 162262158
• PubChem CID: 3236

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: White Solid
• Melting Point: 169-171°C

Safety Information

• Storage Condition: -20°C Freezer

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - 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)