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20785-46-0 molecular structure
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1-(prop-2-en-1-yl)piperidin-4-one

ChemBase ID: 44573
Molecular Formular: C8H13NO
Molecular Mass: 139.19492
Monoisotopic Mass: 139.09971404
SMILES and InChIs

SMILES:
N1(CCC(=O)CC1)CC=C
Canonical SMILES:
C=CCN1CCC(=O)CC1
InChI:
InChI=1S/C8H13NO/c1-2-5-9-6-3-8(10)4-7-9/h2H,1,3-7H2
InChIKey:
IFGPIJRMICXHER-UHFFFAOYSA-N

Cite this record

CBID:44573 http://www.chembase.cn/molecule-44573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(prop-2-en-1-yl)piperidin-4-one
IUPAC Traditional name
1-(prop-2-en-1-yl)piperidin-4-one
Synonyms
1-Allyltetrahydro-4(1H)-pyridinone
CAS Number
20785-46-0
MDL Number
MFCD09152746
PubChem SID
162049336
PubChem CID
11344058

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11344058 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.916069  H Acceptors
H Donor LogD (pH = 5.5) -0.27889612 
LogD (pH = 7.4) 0.8324269  Log P 0.9043826 
Molar Refractivity 41.6262 cm3 Polarizability 16.094482 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)
Melting Point
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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