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469-79-4 molecular structure
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1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

ChemBase ID: 130337
Molecular Formular: C15H21NO2
Molecular Mass: 247.33274
Monoisotopic Mass: 247.15722892
SMILES and InChIs

SMILES:
O=C(C1(c2cccc(O)c2)CCN(C)CC1)CC
Canonical SMILES:
CCC(=O)C1(CCN(CC1)C)c1cccc(c1)O
InChI:
InChI=1S/C15H21NO2/c1-3-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3
InChIKey:
ALFGKMXHOUSVAD-UHFFFAOYSA-N

Cite this record

CBID:130337 http://www.chembase.cn/molecule-130337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(3-hydroxyphenyl)-1-methylpiperidin-4-yl]propan-1-one
IUPAC Traditional name
ketobemidone
Synonyms
Ketobemidone
Cliradoe
Cymidoe
Ketogae
Ketorax
Ketobemidone
1-[4-(3-Hydroxyphenyl)-1-methyl-4-piperidinyl]-1-propanone
1-[4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl]-1-propanone
4-(m-Hydroxyphenyl)-1-methyl-4-piperidyl Ethyl Ketone
A 21 Lundbeck
Cetobemidone
Ciba 7115
Cliradone
K 4710
NSC 117863
CAS Number
469-79-4
PubChem SID
162224616
PubChem CID
10101
ATC CODE
N02AB01
CHEMBL
47072
Chemspider ID
9697
KEGG ID
D08100
Unique Ingredient Identifier
PQS1L514CF
Wikipedia Title
Ketobemidone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
TRC
K175000 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.440829  H Acceptors
H Donor LogD (pH = 5.5) 0.12300116 
LogD (pH = 7.4) 1.8908951  Log P 2.4890444 
Molar Refractivity 73.1249 cm3 Polarizability 28.375544 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Admin Routes
Oral, rectal, intravenous expand Show data source
Bioavailability
34% (oral), 44% (rectal) expand Show data source
Legal Status
Schedule I (US) expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

Wikipedia Wikipedia TRC TRC
Toronto Research Chemicals - K175000 external link
An opioid analgesic. Used as a substitute to morphine for postoperative pain in children.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lundeberg, S. et al.: Acta Anaesthesiol. Scand., 54, 435 (2010)
  • • Christensen, T. et al.: Neurosci. Res. Comm., 26, 77 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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