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2-{5-[(3-benzoylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine

ChemBase ID: 321741
Molecular Formular: C20H20N4O2
Molecular Mass: 348.3984
Monoisotopic Mass: 348.1586259
SMILES and InChIs

SMILES:
n1c(noc1CN1CC(C(=O)c2ccccc2)CCC1)c1ncccc1
Canonical SMILES:
O=C(c1ccccc1)C1CCCN(C1)Cc1onc(n1)c1ccccn1
InChI:
InChI=1S/C20H20N4O2/c25-19(15-7-2-1-3-8-15)16-9-6-12-24(13-16)14-18-22-20(23-26-18)17-10-4-5-11-21-17/h1-5,7-8,10-11,16H,6,9,12-14H2
InChIKey:
DLWCTHBAHWNVJF-UHFFFAOYSA-N

Cite this record

CBID:321741 http://www.chembase.cn/molecule-321741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{5-[(3-benzoylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
IUPAC Traditional name
2-{5-[(3-benzoylpiperidin-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
Synonyms
phenyl(1-{[3-(2-pyridinyl)-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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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.492819  H Acceptors
H Donor LogD (pH = 5.5) 1.906309 
LogD (pH = 7.4) 3.13654  Log P 3.2360857 
Molar Refractivity 109.471 cm3 Polarizability 38.162846 Å3
Polar Surface Area 72.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.39  LOG S -2.55 
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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