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3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione

ChemBase ID: 323451
Molecular Formular: C21H25ClN2O4
Molecular Mass: 404.8872
Monoisotopic Mass: 404.15028497
SMILES and InChIs

SMILES:
C1(C(=O)N(C(=O)C1)C)(CC(=O)N1CC(C(=O)CC)CCC1)c1c(Cl)cccc1
Canonical SMILES:
CCC(=O)C1CCCN(C1)C(=O)CC1(CC(=O)N(C1=O)C)c1ccccc1Cl
InChI:
InChI=1S/C21H25ClN2O4/c1-3-17(25)14-7-6-10-24(13-14)19(27)12-21(11-18(26)23(2)20(21)28)15-8-4-5-9-16(15)22/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3
InChIKey:
UBLIBZCGAOXKBX-UHFFFAOYSA-N

Cite this record

CBID:323451 http://www.chembase.cn/molecule-323451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
IUPAC Traditional name
3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
Synonyms
3-(2-chlorophenyl)-1-methyl-3-[2-oxo-2-(3-propionyl-1-piperidinyl)ethyl]-2,5-pyrrolidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11436230 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 18.55176  H Acceptors
H Donor LogD (pH = 5.5) 2.0909696 
LogD (pH = 7.4) 2.0909696  Log P 2.0909696 
Molar Refractivity 105.4413 cm3 Polarizability 40.97984 Å3
Polar Surface Area 74.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.33  LOG S -3.86 
Polar Surface Area 74.76 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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