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1-ethyl-3-(2-methylphenyl)-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione

ChemBase ID: 340472
Molecular Formular: C27H32N2O3
Molecular Mass: 432.55458
Monoisotopic Mass: 432.24129289
SMILES and InChIs

SMILES:
C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CC(c2c(C)cccc2)CCC1)c1c(C)cccc1
Canonical SMILES:
CCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1ccccc1C)c1ccccc1C
InChI:
InChI=1S/C27H32N2O3/c1-4-29-25(31)17-27(26(29)32,23-14-8-6-11-20(23)3)16-24(30)28-15-9-12-21(18-28)22-13-7-5-10-19(22)2/h5-8,10-11,13-14,21H,4,9,12,15-18H2,1-3H3
InChIKey:
FCMLLMQAWUZORD-UHFFFAOYSA-N

Cite this record

CBID:340472 http://www.chembase.cn/molecule-340472.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-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
IUPAC Traditional name
1-ethyl-3-(2-methylphenyl)-3-{2-[3-(2-methylphenyl)piperidin-1-yl]-2-oxoethyl}pyrrolidine-2,5-dione
Synonyms
1-ethyl-3-(2-methylphenyl)-3-{2-[3-(2-methylphenyl)-1-piperidinyl]-2-oxoethyl}-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) 3.960539 
LogD (pH = 7.4) 3.960539  Log P 3.960539 
Molar Refractivity 125.7702 cm3 Polarizability 48.420784 Å3
Polar Surface Area 57.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.36  LOG S -6.34 
Polar Surface Area 57.69 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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