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3-[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine

ChemBase ID: 460221
Molecular Formular: C21H19F3N4O2
Molecular Mass: 416.3963696
Monoisotopic Mass: 416.14601053
SMILES and InChIs

SMILES:
n1c(noc1CN1CC(C(=O)c2cnccc2)CCC1)c1ccc(C(F)(F)F)cc1
Canonical SMILES:
O=C(c1cccnc1)C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C21H19F3N4O2/c22-21(23,24)17-7-5-14(6-8-17)20-26-18(30-27-20)13-28-10-2-4-16(12-28)19(29)15-3-1-9-25-11-15/h1,3,5-9,11,16H,2,4,10,12-13H2
InChIKey:
VMOFXHWCHCBPHF-UHFFFAOYSA-N

Cite this record

CBID:460221 http://www.chembase.cn/molecule-460221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine
IUPAC Traditional name
3-[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine
Synonyms
3-pyridinyl[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]methanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.946621  H Acceptors
H Donor LogD (pH = 5.5) 2.5635533 
LogD (pH = 7.4) 3.6590433  Log P 3.7272964 
Molar Refractivity 115.8167 cm3 Polarizability 39.208008 Å3
Polar Surface Area 72.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.37  LOG S -3.76 
Polar Surface Area 72.12 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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