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115464-77-2 molecular structure
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1-(1-benzofuran-7-yl)-4-{[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl}piperazine

ChemBase ID: 127238
Molecular Formular: C23H22FN3O
Molecular Mass: 375.4386832
Monoisotopic Mass: 375.17469056
SMILES and InChIs

SMILES:
Fc1ccc(cc1)c1ccc([nH]1)CN1CCN(c2cccc3c2occ3)CC1
Canonical SMILES:
Fc1ccc(cc1)c1ccc([nH]1)CN1CCN(CC1)c1cccc2c1occ2
InChI:
InChI=1S/C23H22FN3O/c24-19-6-4-17(5-7-19)21-9-8-20(25-21)16-26-11-13-27(14-12-26)22-3-1-2-18-10-15-28-23(18)22/h1-10,15,25H,11-14,16H2
InChIKey:
PGNHBJGIQAEIHD-UHFFFAOYSA-N

Cite this record

CBID:127238 http://www.chembase.cn/molecule-127238.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-benzofuran-7-yl)-4-{[5-(4-fluorophenyl)-1H-pyrrol-2-yl]methyl}piperazine
IUPAC Traditional name
elopiprazole
Synonyms
Elopiprazole
CAS Number
115464-77-2
PubChem SID
162221559
PubChem CID
208917
Chemspider ID
181013
Unique Ingredient Identifier
419A0R564U
Wikipedia Title
Elopiprazole

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.892285  H Acceptors
H Donor LogD (pH = 5.5) 2.614012 
LogD (pH = 7.4) 4.214068  Log P 4.5218196 
Molar Refractivity 109.8568 cm3 Polarizability 43.777332 Å3
Polar Surface Area 35.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

DETAILS

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REFERENCES

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