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1-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

ChemBase ID: 370208
Molecular Formular: C22H39N3O3
Molecular Mass: 393.56336
Monoisotopic Mass: 393.29914212
SMILES and InChIs

SMILES:
c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(CC(C)(C)C)C
Canonical SMILES:
COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(CC(C)(C)C)C
InChI:
InChI=1S/C22H39N3O3/c1-22(2,3)17-24(5)14-18-7-8-20(27-6)13-21(18)28-16-19(26)15-25-11-9-23(4)10-12-25/h7-8,13,19,26H,9-12,14-17H2,1-6H3
InChIKey:
JVOIGOKLEWRWBA-UHFFFAOYSA-N

Cite this record

CBID:370208 http://www.chembase.cn/molecule-370208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
IUPAC Traditional name
1-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
Synonyms
1-(2-{[(2,2-dimethylpropyl)(methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

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 14.078902  H Acceptors
H Donor LogD (pH = 5.5) -3.1330085 
LogD (pH = 7.4) 0.35187608  Log P 2.4570332 
Molar Refractivity 115.7011 cm3 Polarizability 45.61687 Å3
Polar Surface Area 48.41 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.47  LOG S -3.17 
Polar Surface Area 48.41 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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