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1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide

ChemBase ID: 470232
Molecular Formular: C21H28N6O3
Molecular Mass: 412.48542
Monoisotopic Mass: 412.22228879
SMILES and InChIs

SMILES:
N1(C(=O)CCC(C(=O)NCc2c(n3ncnc3)cccc2)C1)CCN1CCOCC1
Canonical SMILES:
O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1ccccc1n1cncn1
InChI:
InChI=1S/C21H28N6O3/c28-20-6-5-18(14-26(20)8-7-25-9-11-30-12-10-25)21(29)23-13-17-3-1-2-4-19(17)27-16-22-15-24-27/h1-4,15-16,18H,5-14H2,(H,23,29)
InChIKey:
LTMVFKQQIKVDJF-UHFFFAOYSA-N

Cite this record

CBID:470232 http://www.chembase.cn/molecule-470232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
IUPAC Traditional name
1-[2-(morpholin-4-yl)ethyl]-6-oxo-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}piperidine-3-carboxamide
Synonyms
1-[2-(4-morpholinyl)ethyl]-6-oxo-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]-3-piperidinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Polarizability 43.655407 Å3 Polar Surface Area 92.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.277698  H Acceptors
H Donor LogD (pH = 5.5) -1.0720154 
LogD (pH = 7.4) -0.22671217  Log P -0.1920631 
Molar Refractivity 113.8024 cm3
Polar Surface Area 92.59 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 0.55  LOG S -0.91 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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