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3509-15-7 molecular structure
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1-(piperidin-4-yl)butan-1-one

ChemBase ID: 143684
Molecular Formular: C9H17NO
Molecular Mass: 155.23738
Monoisotopic Mass: 155.13101417
SMILES and InChIs

SMILES:
CCCC(=O)C1CCNCC1
Canonical SMILES:
CCCC(=O)C1CCNCC1
InChI:
InChI=1S/C9H17NO/c1-2-3-9(11)8-4-6-10-7-5-8/h8,10H,2-7H2,1H3
InChIKey:
FLOUMEVOEWHLKB-UHFFFAOYSA-N

Cite this record

CBID:143684 http://www.chembase.cn/molecule-143684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(piperidin-4-yl)butan-1-one
IUPAC Traditional name
1-(piperidin-4-yl)butan-1-one
Synonyms
1-Piperidin-4-ylbutan-1-one
1-piperidin-4-ylbutan-1-one
CAS Number
3509-15-7
MDL Number
MFCD09864450
PubChem SID
162237901
PubChem CID
17781806

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17781806 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.443928  H Acceptors
H Donor LogD (pH = 5.5) -1.867143 
LogD (pH = 7.4) -1.2131464  Log P 1.3549622 
Molar Refractivity 45.8543 cm3 Polarizability 18.177366 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Empirical Formula (Hill Notation)
C9H17NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - CBR00415 external link
Other Notes
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Legal Information
Product of ChemBridge Corp.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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