2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 167613
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: c1(ccccc1)CN1CCC(CC1)CC1Cc2cc(c(cc2C1O)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CC(C2O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C24H31NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20,24,26H,8-13,16H2,1-2H3
• InChIKey: UGTUAFCYSWJIHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-ol
• Synonyms: 2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-ol; Dihydro Donepezil(Mixture of Diastereomers)

Database IDs

• CAS Number: 120012-04-6
• PubChem SID: 162261746
• PubChem CID: 10643567

CALCULATED PROPERTIES

• Acid pKa: 14.168648
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6216259
• LogD (pH = 7.4): 2.0565307
• Log P: 3.9434838
• Molar Refractivity: 112.7408 cm^3
• Polarizability: 43.986973 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D449095

A potential metabolite of Donepezil.

REFERENCES

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