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2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethan-1-ol

ChemBase ID: 360123
Molecular Formular: C19H30N4O
Molecular Mass: 330.4677
Monoisotopic Mass: 330.2419616
SMILES and InChIs

SMILES:
n1c([nH]c2c1cccc2)CN1CC(N(CC1)CCC(C)C)CCO
Canonical SMILES:
OCCC1CN(CCN1CCC(C)C)Cc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C19H30N4O/c1-15(2)7-9-23-11-10-22(13-16(23)8-12-24)14-19-20-17-5-3-4-6-18(17)21-19/h3-6,15-16,24H,7-14H2,1-2H3,(H,20,21)
InChIKey:
LIYWMSMGCKFMDN-UHFFFAOYSA-N

Cite this record

CBID:360123 http://www.chembase.cn/molecule-360123.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethan-1-ol
IUPAC Traditional name
2-[4-(1H-1,3-benzodiazol-2-ylmethyl)-1-(3-methylbutyl)piperazin-2-yl]ethanol
Synonyms
2-[4-(1H-benzimidazol-2-ylmethyl)-1-(3-methylbutyl)-2-piperazinyl]ethanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 16763919 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 11.481615  H Acceptors
H Donor LogD (pH = 5.5) -1.0866731 
LogD (pH = 7.4) 0.6152487  Log P 2.1617298 
Molar Refractivity 98.1384 cm3 Polarizability 39.72394 Å3
Polar Surface Area 55.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.5  LOG S -1.7 
Polar Surface Area 55.39 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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