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856286-98-1 molecular structure
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1-(3-methylpiperidin-1-yl)propan-2-one

ChemBase ID: 33089
Molecular Formular: C9H17NO
Molecular Mass: 155.23738
Monoisotopic Mass: 155.13101417
SMILES and InChIs

SMILES:
N1(CC(=O)C)CC(CCC1)C
Canonical SMILES:
CC1CCCN(C1)CC(=O)C
InChI:
InChI=1S/C9H17NO/c1-8-4-3-5-10(6-8)7-9(2)11/h8H,3-7H2,1-2H3
InChIKey:
AIGVNAXQRMSJGZ-UHFFFAOYSA-N

Cite this record

CBID:33089 http://www.chembase.cn/molecule-33089.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methylpiperidin-1-yl)propan-2-one
IUPAC Traditional name
1-(3-methylpiperidin-1-yl)propan-2-one
Synonyms
1-(3-methyl-1-piperidinyl)acetone
1-(3-Methylpiperidin-1-yl)acetone
CAS Number
856286-98-1
MDL Number
MFCD09864506
PubChem SID
160996396
PubChem CID
25219054

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 25219054 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.380447  H Acceptors
H Donor LogD (pH = 5.5) -1.4141805 
LogD (pH = 7.4) 0.35991514  Log P 1.2131172 
Molar Refractivity 46.2374 cm3 Polarizability 18.177366 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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