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ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

ChemBase ID: 450243
Molecular Formular: C23H24F3N3O3
Molecular Mass: 447.4501696
Monoisotopic Mass: 447.1769763
SMILES and InChIs

SMILES:
c12c(non1)ccc(c2)CN1CCC(C(=O)OCC)(Cc2cc(C(F)(F)F)ccc2)CC1
Canonical SMILES:
CCOC(=O)C1(CCN(CC1)Cc1ccc2c(c1)non2)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C23H24F3N3O3/c1-2-31-21(30)22(14-16-4-3-5-18(12-16)23(24,25)26)8-10-29(11-9-22)15-17-6-7-19-20(13-17)28-32-27-19/h3-7,12-13H,2,8-11,14-15H2,1H3
InChIKey:
GRBKULBMLFSMOH-UHFFFAOYSA-N

Cite this record

CBID:450243 http://www.chembase.cn/molecule-450243.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
IUPAC Traditional name
ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
Synonyms
ethyl 1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30699312 external link Add to cart
Data Source Data ID Price
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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) 2.4331033  LogD (pH = 7.4) 4.1910696 
Log P 4.8527136  Molar Refractivity 113.7478 cm3
Polarizability 43.545666 Å3 Polar Surface Area 68.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 5.14  LOG S -4.6 
Polar Surface Area 68.46 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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