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2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide

ChemBase ID: 370633
Molecular Formular: C24H32N4O4
Molecular Mass: 440.53528
Monoisotopic Mass: 440.24235552
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1c(c(c(cc1)OC)C)C
Canonical SMILES:
COc1ccc(c(c1C)C)CN1CCNC(=O)C1CC(=O)NCCCOc1cccnc1
InChI:
InChI=1S/C24H32N4O4/c1-17-18(2)22(31-3)8-7-19(17)16-28-12-11-27-24(30)21(28)14-23(29)26-10-5-13-32-20-6-4-9-25-15-20/h4,6-9,15,21H,5,10-14,16H2,1-3H3,(H,26,29)(H,27,30)
InChIKey:
ATOSYBZIDPPARC-UHFFFAOYSA-N

Cite this record

CBID:370633 http://www.chembase.cn/molecule-370633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
IUPAC Traditional name
2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]acetamide
Synonyms
2-[1-(4-methoxy-2,3-dimethylbenzyl)-3-oxo-2-piperazinyl]-N-[3-(3-pyridinyloxy)propyl]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 13.915053  H Acceptors
H Donor LogD (pH = 5.5) 0.18183951 
LogD (pH = 7.4) 1.2787075  Log P 1.3370286 
Molar Refractivity 122.4897 cm3 Polarizability 47.386463 Å3
Polar Surface Area 92.79 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.28  LOG S -1.98 
Polar Surface Area 92.79 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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