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3-(3-fluorophenoxymethyl)-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
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ChemBase ID:
398733
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Molecular Formular:
C22H23F2N3O2
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Molecular Mass:
399.4337264
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Monoisotopic Mass:
399.17583343
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SMILES and InChIs
SMILES:
n1c(onc1Cc1cc(F)ccc1)CN1CC(COc2cc(F)ccc2)CCC1
Canonical SMILES:
Fc1cccc(c1)OCC1CCCN(C1)Cc1onc(n1)Cc1cccc(c1)F
InChI:
InChI=1S/C22H23F2N3O2/c23-18-6-1-4-16(10-18)11-21-25-22(29-26-21)14-27-9-3-5-17(13-27)15-28-20-8-2-7-19(24)12-20/h1-2,4,6-8,10,12,17H,3,5,9,11,13-15H2
InChIKey:
KWOIFTXSIYOXHH-UHFFFAOYSA-N
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Cite this record
CBID:398733 http://www.chembase.cn/molecule-398733.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-fluorophenoxymethyl)-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
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IUPAC Traditional name
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3-(3-fluorophenoxymethyl)-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
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Synonyms
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1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-[(3-fluorophenoxy)methyl]piperidine
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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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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3.2238657
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LogD (pH = 7.4)
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4.4973426
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Log P
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4.609603
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Molar Refractivity
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107.0263 cm3
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Polarizability
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40.11044 Å3
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Polar Surface Area
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51.39 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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5
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H Donor
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0
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Log P
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4.37
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LOG S
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-4.76
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Polar Surface Area
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51.39 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