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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
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ChemBase ID:
450231
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Molecular Formular:
C19H22N6O2
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Molecular Mass:
366.41698
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Monoisotopic Mass:
366.18042397
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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
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Cite this record
CBID:450231 http://www.chembase.cn/molecule-450231.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-{3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
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Synonyms
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3-[(2-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Log P
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0.5181505
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Molar Refractivity
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99.9614 cm3
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Polarizability
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37.478657 Å3
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Polar Surface Area
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89.94 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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-0.29667142
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LogD (pH = 7.4)
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0.48892012
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Log P
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-0.1
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LOG S
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-1.8
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Polar Surface Area
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89.94 Å2
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Rotatable Bonds
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5
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H Acceptors
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6
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H Donor
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0
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent