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2-(4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol

ChemBase ID: 370869
Molecular Formular: C22H28N4OS
Molecular Mass: 396.54892
Monoisotopic Mass: 396.19838254
SMILES and InChIs

SMILES:
c1(n(c2cc(ccc2)C)ccn1)CN1CC(N(Cc2sccc2)CC1)CCO
Canonical SMILES:
OCCC1CN(CCN1Cc1cccs1)Cc1nccn1c1cccc(c1)C
InChI:
InChI=1S/C22H28N4OS/c1-18-4-2-5-19(14-18)26-9-8-23-22(26)17-24-10-11-25(20(15-24)7-12-27)16-21-6-3-13-28-21/h2-6,8-9,13-14,20,27H,7,10-12,15-17H2,1H3
InChIKey:
VNFBNOAWOXFKLO-UHFFFAOYSA-N

Cite this record

CBID:370869 http://www.chembase.cn/molecule-370869.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethan-1-ol
IUPAC Traditional name
2-(4-{[1-(3-methylphenyl)imidazol-2-yl]methyl}-1-(thiophen-2-ylmethyl)piperazin-2-yl)ethanol
Synonyms
2-[4-{[1-(3-methylphenyl)-1H-imidazol-2-yl]methyl}-1-(2-thienylmethyl)-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 15.921742  H Acceptors
H Donor LogD (pH = 5.5) 0.4948079 
LogD (pH = 7.4) 2.4865077  Log P 3.1784937 
Molar Refractivity 125.2978 cm3 Polarizability 45.1033 Å3
Polar Surface Area 44.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.66  LOG S -2.16 
Polar Surface Area 44.53 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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