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1-cyclohexyl-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione

ChemBase ID: 320890
Molecular Formular: C28H32FN3O3
Molecular Mass: 477.5703832
Monoisotopic Mass: 477.24277012
SMILES and InChIs

SMILES:
C1(C(=O)N(C(=O)C1)C1CCCCC1)(CC(=O)N1CCC(CC1)c1ccncc1)c1c(F)cccc1
Canonical SMILES:
O=C(N1CCC(CC1)c1ccncc1)CC1(CC(=O)N(C1=O)C1CCCCC1)c1ccccc1F
InChI:
InChI=1S/C28H32FN3O3/c29-24-9-5-4-8-23(24)28(19-26(34)32(27(28)35)22-6-2-1-3-7-22)18-25(33)31-16-12-21(13-17-31)20-10-14-30-15-11-20/h4-5,8-11,14-15,21-22H,1-3,6-7,12-13,16-19H2
InChIKey:
GIBPWOUVWOJVSP-UHFFFAOYSA-N

Cite this record

CBID:320890 http://www.chembase.cn/molecule-320890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclohexyl-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
IUPAC Traditional name
1-cyclohexyl-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(pyridin-4-yl)piperidin-1-yl]ethyl}pyrrolidine-2,5-dione
Synonyms
1-cyclohexyl-3-(2-fluorophenyl)-3-{2-oxo-2-[4-(4-pyridinyl)-1-piperidinyl]ethyl}-2,5-pyrrolidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11068289 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 18.48331  H Acceptors
H Donor LogD (pH = 5.5) 3.108093 
LogD (pH = 7.4) 3.2215188  Log P 3.2232347 
Molar Refractivity 130.0899 cm3 Polarizability 50.301365 Å3
Polar Surface Area 70.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.37  LOG S -6.52 
Polar Surface Area 70.58 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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