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2-{4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}ethan-1-ol

ChemBase ID: 321778
Molecular Formular: C15H27N5O
Molecular Mass: 293.40778
Monoisotopic Mass: 293.22156051
SMILES and InChIs

SMILES:
N1(C2CCN(Cc3ncc[nH]3)CC2)CCN(CC1)CCO
Canonical SMILES:
OCCN1CCN(CC1)C1CCN(CC1)Cc1ncc[nH]1
InChI:
InChI=1S/C15H27N5O/c21-12-11-18-7-9-20(10-8-18)14-1-5-19(6-2-14)13-15-16-3-4-17-15/h3-4,14,21H,1-2,5-13H2,(H,16,17)
InChIKey:
SCUDCZVLWYYEKP-UHFFFAOYSA-N

Cite this record

CBID:321778 http://www.chembase.cn/molecule-321778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}ethanol
Synonyms
2-{4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]piperazin-1-yl}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 12.618076  H Acceptors
H Donor LogD (pH = 5.5) -4.9342136 
LogD (pH = 7.4) -2.2878702  Log P -0.9468373 
Molar Refractivity 84.676 cm3 Polarizability 32.980473 Å3
Polar Surface Area 58.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.73  LOG S 0.29 
Polar Surface Area 58.63 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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