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4-{4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 470213
Molecular Formular: C28H25F2N3O3
Molecular Mass: 489.5132064
Monoisotopic Mass: 489.18639812
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c(F)cccc2)CC1)CCc1ccc(F)cc1
Canonical SMILES:
Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1ccccc1F
InChI:
InChI=1S/C28H25F2N3O3/c29-21-10-8-19(9-11-21)12-13-33-27(35)22-5-3-7-24(26(22)28(33)36)31-14-16-32(17-15-31)25(34)18-20-4-1-2-6-23(20)30/h1-11H,12-18H2
InChIKey:
ORUKYFAQQPFQQL-UHFFFAOYSA-N

Cite this record

CBID:470213 http://www.chembase.cn/molecule-470213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
4-{4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]isoindole-1,3-dione
Synonyms
4-{4-[(2-fluorophenyl)acetyl]-1-piperazinyl}-2-[2-(4-fluorophenyl)ethyl]-1H-isoindole-1,3(2H)-dione

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) 4.2320337  LogD (pH = 7.4) 4.2320347 
Log P 4.2320347  Molar Refractivity 133.4837 cm3
Polarizability 49.03602 Å3 Polar Surface Area 60.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.96  LOG S -6.83 
Polar Surface Area 60.93 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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