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2-{1-cyclopentyl-4-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

ChemBase ID: 420144
Molecular Formular: C20H32N2O2
Molecular Mass: 332.48028
Monoisotopic Mass: 332.24637827
SMILES and InChIs

SMILES:
N1(C(CN(Cc2c(OCC)cccc2)CC1)CCO)C1CCCC1
Canonical SMILES:
OCCC1CN(CCN1C1CCCC1)Cc1ccccc1OCC
InChI:
InChI=1S/C20H32N2O2/c1-2-24-20-10-6-3-7-17(20)15-21-12-13-22(18-8-4-5-9-18)19(16-21)11-14-23/h3,6-7,10,18-19,23H,2,4-5,8-9,11-16H2,1H3
InChIKey:
QIMSFDIGKCGDEF-UHFFFAOYSA-N

Cite this record

CBID:420144 http://www.chembase.cn/molecule-420144.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-cyclopentyl-4-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
IUPAC Traditional name
2-{1-cyclopentyl-4-[(2-ethoxyphenyl)methyl]piperazin-2-yl}ethanol
Synonyms
2-[1-cyclopentyl-4-(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 15.921745  H Acceptors
H Donor LogD (pH = 5.5) -0.52177656 
LogD (pH = 7.4) 0.99980474  Log P 2.7452254 
Molar Refractivity 99.1037 cm3 Polarizability 39.009537 Å3
Polar Surface Area 35.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.82  LOG S -1.84 
Polar Surface Area 35.94 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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