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120013-57-2 molecular structure
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2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-one

ChemBase ID: 166492
Molecular Formular: C23H27NO3
Molecular Mass: 365.46538
Monoisotopic Mass: 365.19909373
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)C(=O)C(C2)CC1CCN(CC1)Cc1ccccc1)O)OC
Canonical SMILES:
COc1cc2c(cc1O)CC(C2=O)CC1CCN(CC1)Cc1ccccc1
InChI:
InChI=1S/C23H27NO3/c1-27-22-14-20-18(13-21(22)25)12-19(23(20)26)11-16-7-9-24(10-8-16)15-17-5-3-2-4-6-17/h2-6,13-14,16,19,25H,7-12,15H2,1H3
InChIKey:
DSMISVLYMKJMLP-UHFFFAOYSA-N

Cite this record

CBID:166492 http://www.chembase.cn/molecule-166492.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
2-[(1-benzylpiperidin-4-yl)methyl]-5-hydroxy-6-methoxy-2,3-dihydroinden-1-one
Synonyms
1-Benzyl-4-[(5-hydroxy-6-methoxy-1-oxo-indan-2-yl)methylpiperidine
5-O-Desmethyl Donepezil
CAS Number
120013-57-2
PubChem SID
162260625
PubChem CID
11503234

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D292010 external link Add to cart
PubChem 11503234 external link
Data Source Data ID Price
TRC
D292010 external link Add to cart Please log in.
Data Source Data ID
PubChem 11503234 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.055849  H Acceptors
H Donor LogD (pH = 5.5) 1.1258767 
LogD (pH = 7.4) 2.8020022  Log P 3.1840932 
Molar Refractivity 107.6324 cm3 Polarizability 41.582558 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
170-172°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D292010 external link
A metabolite of Donepezil (D531750), an inhibitor of acetylcholinesterase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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