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1-cyclopentyl-4-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one

ChemBase ID: 340212
Molecular Formular: C24H34N4O4
Molecular Mass: 442.55116
Monoisotopic Mass: 442.25800559
SMILES and InChIs

SMILES:
N1(C(=O)CN(C(=O)CC2N(Cc3c(OCC)cccc3)CCNC2=O)CC1)C1CCCC1
Canonical SMILES:
CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N1CCN(C(=O)C1)C1CCCC1
InChI:
InChI=1S/C24H34N4O4/c1-2-32-21-10-6-3-7-18(21)16-26-12-11-25-24(31)20(26)15-22(29)27-13-14-28(23(30)17-27)19-8-4-5-9-19/h3,6-7,10,19-20H,2,4-5,8-9,11-17H2,1H3,(H,25,31)
InChIKey:
MPCFVPOSCGQQPW-UHFFFAOYSA-N

Cite this record

CBID:340212 http://www.chembase.cn/molecule-340212.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-cyclopentyl-4-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one
IUPAC Traditional name
1-cyclopentyl-4-(2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperazin-2-one
Synonyms
1-cyclopentyl-4-{[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetyl}-2-piperazinone

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 13.901585  H Acceptors
H Donor LogD (pH = 5.5) 0.08146898 
LogD (pH = 7.4) 0.6886682  Log P 0.7059027 
Molar Refractivity 120.9363 cm3 Polarizability 47.137005 Å3
Polar Surface Area 82.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.66  LOG S -1.39 
Polar Surface Area 82.19 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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