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4629-80-5 molecular structure
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1,3-dimethylpiperidin-4-one

ChemBase ID: 80365
Molecular Formular: C7H13NO
Molecular Mass: 127.18422
Monoisotopic Mass: 127.09971404
SMILES and InChIs

SMILES:
N1(CCC(=O)C(C1)C)C
Canonical SMILES:
CN1CCC(=O)C(C1)C
InChI:
InChI=1S/C7H13NO/c1-6-5-8(2)4-3-7(6)9/h6H,3-5H2,1-2H3
InChIKey:
BGDGMIWDPMJYPP-UHFFFAOYSA-N

Cite this record

CBID:80365 http://www.chembase.cn/molecule-80365.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethylpiperidin-4-one
IUPAC Traditional name
1,3-dimethylpiperidin-4-one
Synonyms
1,3-dimethylpiperidin-4-one
1,3-DIMETHYL-4-PIPERIDONE
CAS Number
4629-80-5
MDL Number
MFCD00100893
PubChem SID
162067485
PubChem CID
107311

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.943378  H Acceptors
H Donor LogD (pH = 5.5) -1.0328983 
LogD (pH = 7.4) 0.4841738  Log P 0.71611905 
Molar Refractivity 37.038 cm3 Polarizability 14.49175 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.504 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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