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902836-85-5 molecular structure
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N,N-diethyl-2-(piperazin-1-yl)pyridine-3-carboxamide

ChemBase ID: 297643
Molecular Formular: C14H22N4O
Molecular Mass: 262.35068
Monoisotopic Mass: 262.17936134
SMILES and InChIs

SMILES:
CCN(CC)C(=O)c1cccnc1N1CCNCC1
Canonical SMILES:
CCN(C(=O)c1cccnc1N1CCNCC1)CC
InChI:
InChI=1S/C14H22N4O/c1-3-17(4-2)14(19)12-6-5-7-16-13(12)18-10-8-15-9-11-18/h5-7,15H,3-4,8-11H2,1-2H3
InChIKey:
LAONYVZIPXACSZ-UHFFFAOYSA-N

Cite this record

CBID:297643 http://www.chembase.cn/molecule-297643.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,N-diethyl-2-(piperazin-1-yl)pyridine-3-carboxamide
IUPAC Traditional name
N,N-diethyl-2-(piperazin-1-yl)pyridine-3-carboxamide
Synonyms
N,N-Diethyl-2-(1-piperazinyl)pyridine-3-carboxamide
N,N-Diethyl-2-(1-piperazinyl)nicotinamide
N,N-二乙基-2-哌嗪-1-基烟碱
CAS Number
902836-85-5
MDL Number
MFCD08061025
PubChem SID
180683174
PubChem CID
24208836

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 24208836 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0040445  LogD (pH = 7.4) -0.41055974 
Log P 0.93375474  Molar Refractivity 77.7676 cm3
Polarizability 28.933151 Å3 Polar Surface Area 48.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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