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MFCD09027917 molecular structure
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tert-butyl 4-(3-cyano-6-phenylpyridin-2-yl)piperazine-1-carboxylate

ChemBase ID: 50739
Molecular Formular: C21H24N4O2
Molecular Mass: 364.44086
Monoisotopic Mass: 364.18992603
SMILES and InChIs

SMILES:
c1(nc(ccc1C#N)c1ccccc1)N1CCN(C(=O)OC(C)(C)C)CC1
Canonical SMILES:
N#Cc1ccc(nc1N1CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1
InChI:
InChI=1S/C21H24N4O2/c1-21(2,3)27-20(26)25-13-11-24(12-14-25)19-17(15-22)9-10-18(23-19)16-7-5-4-6-8-16/h4-10H,11-14H2,1-3H3
InChIKey:
FAVLDSAQVNLZMJ-UHFFFAOYSA-N

Cite this record

CBID:50739 http://www.chembase.cn/molecule-50739.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-(3-cyano-6-phenylpyridin-2-yl)piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-(3-cyano-6-phenylpyridin-2-yl)piperazine-1-carboxylate
Synonyms
tert-butyl 4-(3-cyano-6-phenyl-2-pyridinyl)tetrahydro-1(2H)-pyrazinecarboxylate
tert-Butyl 4-(3-cyano-6-phenyl-2-pyridinyl)-tetrahydro-1(2H)-pyrazinecarboxylate
MDL Number
MFCD09027917
PubChem SID
162055502
PubChem CID
16740641

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16740641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0942993  LogD (pH = 7.4) 4.0945086 
Log P 4.0945115  Molar Refractivity 104.8795 cm3
Polarizability 41.100437 Å3 Polar Surface Area 69.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
158 - 159 °C 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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