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34737-89-8 molecular structure
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1-benzyl-3-methylpiperidin-4-one

ChemBase ID: 80389
Molecular Formular: C13H17NO
Molecular Mass: 203.28018
Monoisotopic Mass: 203.13101417
SMILES and InChIs

SMILES:
N1(CC(C)C(=O)CC1)Cc1ccccc1
Canonical SMILES:
O=C1CCN(CC1C)Cc1ccccc1
InChI:
InChI=1S/C13H17NO/c1-11-9-14(8-7-13(11)15)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3
InChIKey:
OVQAJYCAXPHYNV-UHFFFAOYSA-N

Cite this record

CBID:80389 http://www.chembase.cn/molecule-80389.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-methylpiperidin-4-one
IUPAC Traditional name
1-benzyl-3-methylpiperidin-4-one
Synonyms
1-Benzyl-3-methylpiperidin-4-one
3-Methyl-1-(phenylmethyl)-4-piperidinone
1-Benzyl-3-methyl-4-oxopiperidine
1-Benzyl-3-methylpiperidin-4-one
N-Benzyl-3-methyl-4-piperidinone
N-Benzyl-3-methyl-4-piperidone
1-Benzyl-3-methyl-4-piperidone
CAS Number
34737-89-8
MDL Number
MFCD00044806
PubChem SID
162067509
PubChem CID
560965

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.946924  H Acceptors
H Donor LogD (pH = 5.5) 0.8090858 
LogD (pH = 7.4) 2.2549794  Log P 2.4405923 
Molar Refractivity 61.6506 cm3 Polarizability 24.104416 Å3
Polar Surface Area 20.31 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
Clear Pale Yellow Oil expand Show data source
Hydrophobicity(logP)
2.345 expand Show data source
Storage Condition
Refrigerator expand Show data source
Storage Warning
Corrosive expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B285680 external link
A piperidine derivative used in the preparation of Fentanyl (F274990) analogs with analgesic activity.

REFERENCES

REFERENCES

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  • • Fifer, E.K. et al.: Eur. J. Med. Chem., 19, 519 (1984)
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PATENTS

PATENTS

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INTERNET

INTERNET

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