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4-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1-(3-methoxyphenyl)piperazin-2-one

ChemBase ID: 323749
Molecular Formular: C21H24N2O5
Molecular Mass: 384.42566
Monoisotopic Mass: 384.16852188
SMILES and InChIs

SMILES:
N1(C(=O)CN(C(=O)C(COc2c(C)cccc2)O)CC1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)N1CCN(CC1=O)C(=O)C(COc1ccccc1C)O
InChI:
InChI=1S/C21H24N2O5/c1-15-6-3-4-9-19(15)28-14-18(24)21(26)22-10-11-23(20(25)13-22)16-7-5-8-17(12-16)27-2/h3-9,12,18,24H,10-11,13-14H2,1-2H3
InChIKey:
WIPSOVHDJDGHQL-UHFFFAOYSA-N

Cite this record

CBID:323749 http://www.chembase.cn/molecule-323749.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1-(3-methoxyphenyl)piperazin-2-one
IUPAC Traditional name
4-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1-(3-methoxyphenyl)piperazin-2-one
Synonyms
4-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-1-(3-methoxyphenyl)-2-piperazinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11477631 external link Add to cart
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 12.376304  H Acceptors
H Donor LogD (pH = 5.5) 1.416398 
LogD (pH = 7.4) 1.4163935  Log P 1.416398 
Molar Refractivity 103.2722 cm3 Polarizability 40.093567 Å3
Polar Surface Area 79.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.59  LOG S -4.21 
Polar Surface Area 79.31 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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