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2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol

ChemBase ID: 410181
Molecular Formular: C21H32N4O2S
Molecular Mass: 404.56938
Monoisotopic Mass: 404.22459728
SMILES and InChIs

SMILES:
c1(ncc(s1)CN1CC(N(Cc2c(OCC)cccc2)CC1)CCO)N(C)C
Canonical SMILES:
OCCC1CN(CCN1Cc1ccccc1OCC)Cc1cnc(s1)N(C)C
InChI:
InChI=1S/C21H32N4O2S/c1-4-27-20-8-6-5-7-17(20)14-25-11-10-24(15-18(25)9-12-26)16-19-13-22-21(28-19)23(2)3/h5-8,13,18,26H,4,9-12,14-16H2,1-3H3
InChIKey:
VTVGWVRXKWMLKM-UHFFFAOYSA-N

Cite this record

CBID:410181 http://www.chembase.cn/molecule-410181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
IUPAC Traditional name
2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-[(2-ethoxyphenyl)methyl]piperazin-2-yl)ethanol
Synonyms
2-[4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(2-ethoxybenzyl)-2-piperazinyl]ethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.921743  H Acceptors
H Donor LogD (pH = 5.5) 0.63108104 
LogD (pH = 7.4) 2.298601  Log P 2.6985228 
Molar Refractivity 116.1975 cm3 Polarizability 44.543335 Å3
Polar Surface Area 52.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.33  LOG S -1.78 
Polar Surface Area 52.07 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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