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2-{4-[(5-ethylfuran-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

ChemBase ID: 340177
Molecular Formular: C20H27FN2O2
Molecular Mass: 346.4389832
Monoisotopic Mass: 346.20565633
SMILES and InChIs

SMILES:
N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)Cc1ccc(F)cc1
Canonical SMILES:
OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1ccc(o1)CC
InChI:
InChI=1S/C20H27FN2O2/c1-2-19-7-8-20(25-19)15-22-10-11-23(18(14-22)9-12-24)13-16-3-5-17(21)6-4-16/h3-8,18,24H,2,9-15H2,1H3
InChIKey:
BHENHGYBBZGEHB-UHFFFAOYSA-N

Cite this record

CBID:340177 http://www.chembase.cn/molecule-340177.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(5-ethylfuran-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[(5-ethylfuran-2-yl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl}ethanol
Synonyms
2-[4-[(5-ethyl-2-furyl)methyl]-1-(4-fluorobenzyl)-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

JChem 供应商提供(Chembridge)
Acid pKa 15.921743  H Acceptors
H Donor LogD (pH = 5.5) 0.5780772 
LogD (pH = 7.4) 2.3056197  Log P 2.8408923 
Molar Refractivity 98.3723 cm3 Polarizability 37.715187 Å3
Polar Surface Area 39.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.12  LOG S -1.93 
Polar Surface Area 39.85 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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