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ethyl 1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidine-2-carboxylate

ChemBase ID: 320171
Molecular Formular: C19H21F3N4O3
Molecular Mass: 410.3902496
Monoisotopic Mass: 410.15657521
SMILES and InChIs

SMILES:
c1(C(=O)N2C(C(=O)OCC)CCCC2)nnn(c1)Cc1cc(C(F)(F)F)ccc1
Canonical SMILES:
CCOC(=O)C1CCCCN1C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C19H21F3N4O3/c1-2-29-18(28)16-8-3-4-9-26(16)17(27)15-12-25(24-23-15)11-13-6-5-7-14(10-13)19(20,21)22/h5-7,10,12,16H,2-4,8-9,11H2,1H3
InChIKey:
XUFMRRHUKGMJQO-UHFFFAOYSA-N

Cite this record

CBID:320171 http://www.chembase.cn/molecule-320171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)piperidine-2-carboxylate
IUPAC Traditional name
ethyl 1-(1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)piperidine-2-carboxylate
Synonyms
ethyl 1-({1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-2-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.349402  LogD (pH = 7.4) 3.3494022 
Log P 3.3494022  Molar Refractivity 109.8941 cm3
Polarizability 36.478188 Å3 Polar Surface Area 77.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.99  LOG S -5.34 
Polar Surface Area 77.32 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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