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2-{[3-(2-hydroxyethyl)-4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl}-6-methoxyphenol

ChemBase ID: 321085
Molecular Formular: C22H30N2O3
Molecular Mass: 370.4852
Monoisotopic Mass: 370.22564283
SMILES and InChIs

SMILES:
N1(Cc2c(C)cccc2)C(CN(Cc2c(c(OC)ccc2)O)CC1)CCO
Canonical SMILES:
OCCC1CN(CCN1Cc1ccccc1C)Cc1cccc(c1O)OC
InChI:
InChI=1S/C22H30N2O3/c1-17-6-3-4-7-18(17)15-24-12-11-23(16-20(24)10-13-25)14-19-8-5-9-21(27-2)22(19)26/h3-9,20,25-26H,10-16H2,1-2H3
InChIKey:
KWDURXHDRGXBGK-UHFFFAOYSA-N

Cite this record

CBID:321085 http://www.chembase.cn/molecule-321085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11097397 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 9.381195  H Acceptors
H Donor LogD (pH = 5.5) -0.03451592 
LogD (pH = 7.4) 1.6708975  Log P 2.554551 
Molar Refractivity 109.5766 cm3 Polarizability 42.487747 Å3
Polar Surface Area 56.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.36  LOG S -1.29 
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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