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2-[3-(methoxymethyl)phenyl]-2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}acetic acid

ChemBase ID: 470122
Molecular Formular: C22H28N2O3
Molecular Mass: 368.46932
Monoisotopic Mass: 368.20999277
SMILES and InChIs

SMILES:
N1(C(c2cc(COC)ccc2)C(=O)O)CCN(Cc2c(C)cccc2)CC1
Canonical SMILES:
COCc1cccc(c1)C(N1CCN(CC1)Cc1ccccc1C)C(=O)O
InChI:
InChI=1S/C22H28N2O3/c1-17-6-3-4-8-20(17)15-23-10-12-24(13-11-23)21(22(25)26)19-9-5-7-18(14-19)16-27-2/h3-9,14,21H,10-13,15-16H2,1-2H3,(H,25,26)
InChIKey:
XCUWXLKDRVYUOM-UHFFFAOYSA-N

Cite this record

CBID:470122 http://www.chembase.cn/molecule-470122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(methoxymethyl)phenyl]-2-{4-[(2-methylphenyl)methyl]piperazin-1-yl}acetic acid
IUPAC Traditional name
[3-(methoxymethyl)phenyl]({4-[(2-methylphenyl)methyl]piperazin-1-yl})acetic acid
Synonyms
[3-(methoxymethyl)phenyl][4-(2-methylbenzyl)piperazin-1-yl]acetic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33900411 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 3.5938277  H Acceptors
H Donor LogD (pH = 5.5) 0.8362171 
LogD (pH = 7.4) 0.82018584  Log P 0.8388317 
Molar Refractivity 107.7016 cm3 Polarizability 41.77801 Å3
Polar Surface Area 53.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.84  LOG S -6.38 
Polar Surface Area 53.01 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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