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2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-ethoxyphenol

ChemBase ID: 398902
Molecular Formular: C20H34N2O3
Molecular Mass: 350.49556
Monoisotopic Mass: 350.25694296
SMILES and InChIs

SMILES:
N1(C(CN(Cc2c(c(OCC)ccc2)O)CC1)CCO)CC(C)(C)C
Canonical SMILES:
OCCC1CN(CCN1CC(C)(C)C)Cc1cccc(c1O)OCC
InChI:
InChI=1S/C20H34N2O3/c1-5-25-18-8-6-7-16(19(18)24)13-21-10-11-22(15-20(2,3)4)17(14-21)9-12-23/h6-8,17,23-24H,5,9-15H2,1-4H3
InChIKey:
CRBZFPMBVSHDDL-UHFFFAOYSA-N

Cite this record

CBID:398902 http://www.chembase.cn/molecule-398902.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-ethoxyphenol
IUPAC Traditional name
2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}-6-ethoxyphenol
Synonyms
2-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}-6-ethoxyphenol

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 9.457576  H Acceptors
H Donor LogD (pH = 5.5) -0.45420498 
LogD (pH = 7.4) 1.1640618  Log P 2.1910598 
Molar Refractivity 102.8137 cm3 Polarizability 40.33359 Å3
Polar Surface Area 56.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.51  LOG S -1.51 
Polar Surface Area 56.17 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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