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2-{2-[1-(8-fluoroquinoline-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
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ChemBase ID:
410294
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Molecular Formular:
C20H20FN5O2
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Molecular Mass:
381.4035032
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Monoisotopic Mass:
381.16010313
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SMILES and InChIs
SMILES:
c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2nc3c(F)cccc3cc2)CCC1
Canonical SMILES:
NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(n1)c(F)ccc2
InChI:
InChI=1S/C20H20FN5O2/c21-15-5-1-3-13-6-7-16(24-18(13)15)20(28)26-9-2-4-14(11-26)19-23-8-10-25(19)12-17(22)27/h1,3,5-8,10,14H,2,4,9,11-12H2,(H2,22,27)
InChIKey:
JHXGKZBLTZGBOZ-UHFFFAOYSA-N
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Cite this record
CBID:410294 http://www.chembase.cn/molecule-410294.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{2-[1-(8-fluoroquinoline-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
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IUPAC Traditional name
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2-{2-[1-(8-fluoroquinoline-2-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
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Synonyms
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2-(2-{1-[(8-fluoroquinolin-2-yl)carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
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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)
Acid pKa
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15.351827
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.65288574
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LogD (pH = 7.4)
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1.2577399
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Log P
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1.2823663
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Molar Refractivity
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100.5367 cm3
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Polarizability
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39.23885 Å3
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Polar Surface Area
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94.11 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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-0.3
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LOG S
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-3.03
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Polar Surface Area
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94.11 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent