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4-{4-[4-(4-fluorophenyl)-4-oxobutanoyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 866270
Molecular Formular: C27H28FN3O5
Molecular Mass: 493.5267232
Monoisotopic Mass: 493.20129923
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1)CC1OCCC1
Canonical SMILES:
Fc1ccc(cc1)C(=O)CCC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CC1CCCO1
InChI:
InChI=1S/C27H28FN3O5/c28-19-8-6-18(7-9-19)23(32)10-11-24(33)30-14-12-29(13-15-30)22-5-1-4-21-25(22)27(35)31(26(21)34)17-20-3-2-16-36-20/h1,4-9,20H,2-3,10-17H2
InChIKey:
FXVVAMYLGDWUOE-UHFFFAOYSA-N

Cite this record

CBID:866270 http://www.chembase.cn/molecule-866270.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[4-(4-fluorophenyl)-4-oxobutanoyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
4-{4-[4-(4-fluorophenyl)-4-oxobutanoyl]piperazin-1-yl}-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
Synonyms
4-{4-[4-(4-fluorophenyl)-4-oxobutanoyl]-1-piperazinyl}-2-(tetrahydro-2-furanylmethyl)-1H-isoindole-1,3(2H)-dione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66828391 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.009117  H Acceptors
H Donor LogD (pH = 5.5) 2.2395487 
LogD (pH = 7.4) 2.2395496  Log P 2.2395496 
Molar Refractivity 132.1429 cm3 Polarizability 49.051674 Å3
Polar Surface Area 87.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.37  LOG S -4.56 
Polar Surface Area 87.23 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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