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3-(3-fluorophenoxymethyl)-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine

ChemBase ID: 398733
Molecular Formular: C22H23F2N3O2
Molecular Mass: 399.4337264
Monoisotopic Mass: 399.17583343
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

Cite this record

CBID:398733 http://www.chembase.cn/molecule-398733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-fluorophenoxymethyl)-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
IUPAC Traditional name
3-(3-fluorophenoxymethyl)-1-({3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine
Synonyms
1-{[3-(3-fluorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-3-[(3-fluorophenoxy)methyl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 3.2238657  LogD (pH = 7.4) 4.4973426 
Log P 4.609603  Molar Refractivity 107.0263 cm3
Polarizability 40.11044 Å3 Polar Surface Area 51.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.37  LOG S -4.76 
Polar Surface Area 51.39 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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