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2-{4-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

ChemBase ID: 450030
Molecular Formular: C22H30N2O2
Molecular Mass: 354.4858
Monoisotopic Mass: 354.23072821
SMILES and InChIs

SMILES:
N1(C(CN(Cc2ccc(cc2)OC)CC1)CCO)Cc1ccc(cc1)C
Canonical SMILES:
OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1ccc(cc1)OC
InChI:
InChI=1S/C22H30N2O2/c1-18-3-5-20(6-4-18)16-24-13-12-23(17-21(24)11-14-25)15-19-7-9-22(26-2)10-8-19/h3-10,21,25H,11-17H2,1-2H3
InChIKey:
LLMSUFOKZNUGGY-UHFFFAOYSA-N

Cite this record

CBID:450030 http://www.chembase.cn/molecule-450030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[(4-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
Synonyms
2-[4-(4-methoxybenzyl)-1-(4-methylbenzyl)-2-piperazinyl]ethanol

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 15.921743  H Acceptors
H Donor LogD (pH = 5.5) 0.45300615 
LogD (pH = 7.4) 2.2151835  Log P 3.2716103 
Molar Refractivity 107.5957 cm3 Polarizability 41.904152 Å3
Polar Surface Area 35.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.19  LOG S -1.34 
Polar Surface Area 35.94 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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