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3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione

ChemBase ID: 370076
Molecular Formular: C27H29FN4O4
Molecular Mass: 492.5419632
Monoisotopic Mass: 492.21728365
SMILES and InChIs

SMILES:
C1(C(=O)N(C(=O)C1)CCOC)(CC(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1)c1c(F)cccc1
Canonical SMILES:
COCCN1C(=O)CC(C1=O)(CC(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)c1ccccc1F
InChI:
InChI=1S/C27H29FN4O4/c1-36-14-13-32-24(34)16-27(26(32)35,19-8-2-3-9-20(19)28)15-23(33)31-12-6-7-18(17-31)25-29-21-10-4-5-11-22(21)30-25/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,29,30)
InChIKey:
PYPCMYYUHRVYLF-UHFFFAOYSA-N

Cite this record

CBID:370076 http://www.chembase.cn/molecule-370076.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
IUPAC Traditional name
3-{2-[3-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)pyrrolidine-2,5-dione
Synonyms
3-{2-[3-(1H-benzimidazol-2-yl)-1-piperidinyl]-2-oxoethyl}-3-(2-fluorophenyl)-1-(2-methoxyethyl)-2,5-pyrrolidinedione

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 11.7275305  H Acceptors
H Donor LogD (pH = 5.5) 1.9598247 
LogD (pH = 7.4) 2.1551576  Log P 2.1584044 
Molar Refractivity 130.4839 cm3 Polarizability 51.414238 Å3
Polar Surface Area 95.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.46  LOG S -6.36 
Polar Surface Area 95.6 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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