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ethyl 1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

ChemBase ID: 321275
Molecular Formular: C23H25FN4O3
Molecular Mass: 424.4680032
Monoisotopic Mass: 424.1910689
SMILES and InChIs

SMILES:
n1(nc2c(n1)cccc2)CC(=O)N1CC(C(=O)OCC)(Cc2ccc(F)cc2)CCC1
Canonical SMILES:
CCOC(=O)C1(CCCN(C1)C(=O)Cn1nc2c(n1)cccc2)Cc1ccc(cc1)F
InChI:
InChI=1S/C23H25FN4O3/c1-2-31-22(30)23(14-17-8-10-18(24)11-9-17)12-5-13-27(16-23)21(29)15-28-25-19-6-3-4-7-20(19)26-28/h3-4,6-11H,2,5,12-16H2,1H3
InChIKey:
NMGQEHYIRWMTBW-UHFFFAOYSA-N

Cite this record

CBID:321275 http://www.chembase.cn/molecule-321275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
IUPAC Traditional name
ethyl 1-[2-(1,2,3-benzotriazol-2-yl)acetyl]-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
Synonyms
ethyl 1-(2H-1,2,3-benzotriazol-2-ylacetyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11123117 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
LOG S -4.56  Polar Surface Area 77.32 Å2
Rotatable Bonds H Acceptors
H Donor Log P 4.76 
Molar Refractivity 124.4554 cm3 Polarizability 44.52583 Å3
Polar Surface Area 77.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.6137846 
LogD (pH = 7.4) 3.613785  Log P 3.613785 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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