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1-ethyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione

ChemBase ID: 340045
Molecular Formular: C22H31N3O3
Molecular Mass: 385.49984
Monoisotopic Mass: 385.23654187
SMILES and InChIs

SMILES:
C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCN(CC1)CCC)c1c(C)cccc1
Canonical SMILES:
CCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CC)c1ccccc1C
InChI:
InChI=1S/C22H31N3O3/c1-4-10-23-11-13-24(14-12-23)19(26)15-22(18-9-7-6-8-17(18)3)16-20(27)25(5-2)21(22)28/h6-9H,4-5,10-16H2,1-3H3
InChIKey:
DIMGTLUMPYPJSN-UHFFFAOYSA-N

Cite this record

CBID:340045 http://www.chembase.cn/molecule-340045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
IUPAC Traditional name
1-ethyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
Synonyms
1-ethyl-3-(2-methylphenyl)-3-[2-oxo-2-(4-propyl-1-piperazinyl)ethyl]-2,5-pyrrolidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 18.601593  H Acceptors
H Donor LogD (pH = 5.5) -0.28817338 
LogD (pH = 7.4) 1.3952419  Log P 1.8244247 
Molar Refractivity 109.3431 cm3 Polarizability 42.274487 Å3
Polar Surface Area 60.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.17  LOG S -2.71 
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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