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2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide

ChemBase ID: 322629
Molecular Formular: C22H28N4O3
Molecular Mass: 396.48272
Monoisotopic Mass: 396.21614078
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1nc(ccc1)C)Cc1c(OCC)cccc1
Canonical SMILES:
CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cccc(n1)C
InChI:
InChI=1S/C22H28N4O3/c1-3-29-20-10-5-4-8-17(20)15-26-12-11-23-22(28)19(26)13-21(27)24-14-18-9-6-7-16(2)25-18/h4-10,19H,3,11-15H2,1-2H3,(H,23,28)(H,24,27)
InChIKey:
ANVBOCGFDLYDML-UHFFFAOYSA-N

Cite this record

CBID:322629 http://www.chembase.cn/molecule-322629.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
IUPAC Traditional name
2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(6-methylpyridin-2-yl)methyl]acetamide
Synonyms
2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(6-methyl-2-pyridinyl)methyl]acetamide

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 13.789521  H Acceptors
H Donor LogD (pH = 5.5) 0.23870508 
LogD (pH = 7.4) 0.88424283  Log P 0.9002996 
Molar Refractivity 110.4202 cm3 Polarizability 43.092094 Å3
Polar Surface Area 83.56 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.27  LOG S -1.74 
Polar Surface Area 83.56 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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