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1-[(3-fluorophenyl)methyl]-6-oxo-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide
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ChemBase ID:
323936
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Molecular Formular:
C22H22FN5O3
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Molecular Mass:
423.4401832
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Monoisotopic Mass:
423.17066781
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SMILES and InChIs
SMILES:
n1c(noc1CCNC(=O)C1CN(C(=O)CC1)Cc1cc(F)ccc1)c1cnccc1
Canonical SMILES:
Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1onc(n1)c1cccnc1
InChI:
InChI=1S/C22H22FN5O3/c23-18-5-1-3-15(11-18)13-28-14-17(6-7-20(28)29)22(30)25-10-8-19-26-21(27-31-19)16-4-2-9-24-12-16/h1-5,9,11-12,17H,6-8,10,13-14H2,(H,25,30)
InChIKey:
UZWUWUIHTAQADN-UHFFFAOYSA-N
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Cite this record
CBID:323936 http://www.chembase.cn/molecule-323936.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(3-fluorophenyl)methyl]-6-oxo-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide
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IUPAC Traditional name
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1-[(3-fluorophenyl)methyl]-6-oxo-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide
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Synonyms
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1-(3-fluorobenzyl)-6-oxo-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-piperidinecarboxamide
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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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14.554215
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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1.8380504
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LogD (pH = 7.4)
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1.843763
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Log P
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1.8438364
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Molar Refractivity
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121.8987 cm3
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Polarizability
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42.392673 Å3
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Polar Surface Area
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101.22 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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1
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Log P
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0.57
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LOG S
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-3.89
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Polar Surface Area
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101.22 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent