1-[4-(hydroxymethyl)phenyl]-2-methyl-3-(piperidin-1-yl)propan-1-one hydrochloride

• ChemBase ID: 170230
• Molecular Formular: C16H24ClNO2
• Molecular Mass: 297.82026
• Monoisotopic Mass: 297.14955669
• SMILES: c1cc(ccc1C(=O)C(CN1CCCCC1)C)CO.Cl
• Canonical SMILES: OCc1ccc(cc1)C(=O)C(CN1CCCCC1)C.Cl
• InChI: InChI=1S/C16H23NO2.ClH/c1-13(11-17-9-3-2-4-10-17)16(19)15-7-5-14(12-18)6-8-15;/h5-8,13,18H,2-4,9-12H2,1H3;1H
• InChIKey: YIUNODKPGACPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(hydroxymethyl)phenyl]-2-methyl-3-(piperidin-1-yl)propan-1-one hydrochloride
• IUPAC Traditional name: 1-[4-(hydroxymethyl)phenyl]-2-methyl-3-(piperidin-1-yl)propan-1-one hydrochloride
• Synonyms: 1-[4-(Hydroxymethyl)phenyl]-2-methyl-3-(1-piperidinyl)-1-propanone Hydrochloride; Hydroxymethyl Tolperisone Hydrochloride

Database IDs

• CAS Number: 352233-14-8
• PubChem SID: 164226140
• PubChem CID: 71748882

CALCULATED PROPERTIES

• Acid pKa: 14.86649
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.74386024
• LogD (pH = 7.4): 0.95982057
• Log P: 2.2854073
• Molar Refractivity: 78.1216 cm^3
• Polarizability: 30.210588 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H825525

A metabolite of Tolperisone (T535475).

REFERENCES

• Shiozawa, A., et al.: Eur. J. Med. Chem. Chim. Ther., 30, 85 (1995)