1-benzyl-4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidine hydrochloride

• ChemBase ID: 165883
• Molecular Formular: C24H32ClNO2
• Molecular Mass: 401.96938
• Monoisotopic Mass: 401.21215695
• SMILES: c1c(c(cc2c1CC(C2)CC1CCN(CC1)Cc1ccccc1)OC)OC.Cl
• Canonical SMILES: COc1cc2CC(Cc2cc1OC)CC1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C24H31NO2.ClH/c1-26-23-15-21-13-20(14-22(21)16-24(23)27-2)12-18-8-10-25(11-9-18)17-19-6-4-3-5-7-19;/h3-7,15-16,18,20H,8-14,17H2,1-2H3;1H
• InChIKey: PJOSEOQZAOZSMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 1-benzyl-4-[(5,6-dimethoxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidine hydrochloride
• Synonyms: 4-[(2,3-Dihydro-5,6-dimethoxy-1H-inden-2-yl)methyl]-1-(phenylmethyl)piperidine Hydrochloride; Deoxy Donepezil Hydrochloride

Database IDs

• CAS Number: 1034439-57-0
• PubChem SID: 162260016
• PubChem CID: 24881880

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7744828
• LogD (pH = 7.4): 3.209387
• Log P: 5.096341
• Molar Refractivity: 111.3023 cm^3
• Polarizability: 43.317947 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 202-205°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D232625

An impurity of Donepezil.

REFERENCES

• Gotti, R., et al.: J. Pharm. Biomed. Anal., 24, 863 (2000)
• Gotti, R., et al.: Anal. Bioanal. Chem., 377, 875 (2000)
• Dooley, M., et al.: Drugs Aging, 16, 199 (2000)