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1-{[2-(difluoromethoxy)phenyl]methyl}-3-(2-fluorophenoxymethyl)piperidine

ChemBase ID: 340397
Molecular Formular: C20H22F3NO2
Molecular Mass: 365.3893896
Monoisotopic Mass: 365.16026361
SMILES and InChIs

SMILES:
N1(Cc2c(OC(F)F)cccc2)CC(COc2c(F)cccc2)CCC1
Canonical SMILES:
FC(Oc1ccccc1CN1CCCC(C1)COc1ccccc1F)F
InChI:
InChI=1S/C20H22F3NO2/c21-17-8-2-4-10-19(17)25-14-15-6-5-11-24(12-15)13-16-7-1-3-9-18(16)26-20(22)23/h1-4,7-10,15,20H,5-6,11-14H2
InChIKey:
BNIATXQAOOWUQZ-UHFFFAOYSA-N

Cite this record

CBID:340397 http://www.chembase.cn/molecule-340397.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[2-(difluoromethoxy)phenyl]methyl}-3-(2-fluorophenoxymethyl)piperidine
IUPAC Traditional name
1-{[2-(difluoromethoxy)phenyl]methyl}-3-(2-fluorophenoxymethyl)piperidine
Synonyms
1-[2-(difluoromethoxy)benzyl]-3-[(2-fluorophenoxy)methyl]piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Rotatable Bonds H Acceptors
H Donor Log P 4.38 
LOG S -4.6  Polar Surface Area 21.7 Å2
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.8165772 
LogD (pH = 7.4) 4.5167365  Log P 4.9808 
Molar Refractivity 93.9926 cm3 Polarizability 35.91153 Å3
Polar Surface Area 21.7 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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