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2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

ChemBase ID: 450231
Molecular Formular: C19H22N6O2
Molecular Mass: 366.41698
Monoisotopic Mass: 366.18042397
SMILES and InChIs

SMILES:
c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)Cc2nonc2C)CCC1
Canonical SMILES:
O=C(N1CCCC(C1)c1nccn1Cc1cccnc1)Cc1nonc1C
InChI:
InChI=1S/C19H22N6O2/c1-14-17(23-27-22-14)10-18(26)24-8-3-5-16(13-24)19-21-7-9-25(19)12-15-4-2-6-20-11-15/h2,4,6-7,9,11,16H,3,5,8,10,12-13H2,1H3
InChIKey:
SKJIKDYXHAGCLS-UHFFFAOYSA-N

Cite this record

CBID:450231 http://www.chembase.cn/molecule-450231.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
IUPAC Traditional name
2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
Synonyms
3-[(2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30697630 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -0.29667142  LogD (pH = 7.4) 0.48892012 
Log P 0.5181505  Molar Refractivity 99.9614 cm3
Polarizability 37.478657 Å3 Polar Surface Area 89.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.1  LOG S -1.8 
Polar Surface Area 89.94 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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