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2-[1-(2-phenylethyl)-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl]ethan-1-ol

ChemBase ID: 323341
Molecular Formular: C24H30N4O
Molecular Mass: 390.5212
Monoisotopic Mass: 390.2419616
SMILES and InChIs

SMILES:
n1(nccc1)c1cc(CN2CC(N(CCc3ccccc3)CC2)CCO)ccc1
Canonical SMILES:
OCCC1CN(CCN1CCc1ccccc1)Cc1cccc(c1)n1cccn1
InChI:
InChI=1S/C24H30N4O/c29-17-11-24-20-26(15-16-27(24)14-10-21-6-2-1-3-7-21)19-22-8-4-9-23(18-22)28-13-5-12-25-28/h1-9,12-13,18,24,29H,10-11,14-17,19-20H2
InChIKey:
PXWSWXBLUDILNX-UHFFFAOYSA-N

Cite this record

CBID:323341 http://www.chembase.cn/molecule-323341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(2-phenylethyl)-4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl]ethan-1-ol
IUPAC Traditional name
2-[1-(2-phenylethyl)-4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl]ethanol
Synonyms
2-{1-(2-phenylethyl)-4-[3-(1H-pyrazol-1-yl)benzyl]-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

供应商提供(Chembridge) JChem
LOG S -3.3  Polar Surface Area 44.53 Å2
Rotatable Bonds H Acceptors
H Donor Log P 4.14 
Molar Refractivity 119.208 cm3 Polarizability 46.488907 Å3
Polar Surface Area 44.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.921761 
H Acceptors H Donor
LogD (pH = 5.5) 0.25086161  LogD (pH = 7.4) 1.9523813 
Log P 3.2903397 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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