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2-(4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenol

ChemBase ID: 341373
Molecular Formular: C20H20FN5O2
Molecular Mass: 381.4035032
Monoisotopic Mass: 381.16010313
SMILES and InChIs

SMILES:
c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCN(c2c(O)cccc2)CC1
Canonical SMILES:
Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(CC1)c1ccccc1O
InChI:
InChI=1S/C20H20FN5O2/c21-16-7-5-15(6-8-16)13-26-14-17(22-23-26)20(28)25-11-9-24(10-12-25)18-3-1-2-4-19(18)27/h1-8,14,27H,9-13H2
InChIKey:
VYHGZMIMZPPKMG-UHFFFAOYSA-N

Cite this record

CBID:341373 http://www.chembase.cn/molecule-341373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenol
IUPAC Traditional name
2-(4-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-1-yl)phenol
Synonyms
2-(4-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-piperazinyl)phenol

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)
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 10.1981945  H Acceptors
H Donor LogD (pH = 5.5) 3.0056145 
LogD (pH = 7.4) 3.0052304  Log P 3.0059223 
Molar Refractivity 115.1767 cm3 Polarizability 38.145454 Å3
Polar Surface Area 74.49 Å2
Rotatable Bonds H Acceptors
H Donor Log P 0.97 
LOG S -5.31  Polar Surface Area 74.49 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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