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1-(cyclohexylmethyl)-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione

ChemBase ID: 320699
Molecular Formular: C25H35N3O4
Molecular Mass: 441.5631
Monoisotopic Mass: 441.26275662
SMILES and InChIs

SMILES:
N1(C(=O)C(CC1=O)(CC(=O)N1CCN(CC1)CCO)c1ccccc1)CC1CCCCC1
Canonical SMILES:
OCCN1CCN(CC1)C(=O)CC1(CC(=O)N(C1=O)CC1CCCCC1)c1ccccc1
InChI:
InChI=1S/C25H35N3O4/c29-16-15-26-11-13-27(14-12-26)22(30)17-25(21-9-5-2-6-10-21)18-23(31)28(24(25)32)19-20-7-3-1-4-8-20/h2,5-6,9-10,20,29H,1,3-4,7-8,11-19H2
InChIKey:
LAIZDRJWEAERRK-UHFFFAOYSA-N

Cite this record

CBID:320699 http://www.chembase.cn/molecule-320699.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(cyclohexylmethyl)-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
IUPAC Traditional name
1-(cyclohexylmethyl)-3-{2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl}-3-phenylpyrrolidine-2,5-dione
Synonyms
1-(cyclohexylmethyl)-3-{2-[4-(2-hydroxyethyl)-1-piperazinyl]-2-oxoethyl}-3-phenyl-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 15.592675  H Acceptors
H Donor LogD (pH = 5.5) 0.103041574 
LogD (pH = 7.4) 1.3841031  Log P 1.4990463 
Molar Refractivity 122.318 cm3 Polarizability 47.77505 Å3
Polar Surface Area 81.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.21  LOG S -3.43 
Polar Surface Area 81.16 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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