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2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol

ChemBase ID: 341311
Molecular Formular: C20H23F3N2O
Molecular Mass: 364.4046296
Monoisotopic Mass: 364.17624803
SMILES and InChIs

SMILES:
N1(C(CN(Cc2cc(F)ccc2)CC1)CCO)Cc1cc(c(cc1)F)F
Canonical SMILES:
OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccc(c1)F
InChI:
InChI=1S/C20H23F3N2O/c21-17-3-1-2-15(10-17)12-24-7-8-25(18(14-24)6-9-26)13-16-4-5-19(22)20(23)11-16/h1-5,10-11,18,26H,6-9,12-14H2
InChIKey:
UQTAXTASVXTCQP-UHFFFAOYSA-N

Cite this record

CBID:341311 http://www.chembase.cn/molecule-341311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethan-1-ol
IUPAC Traditional name
2-{1-[(3,4-difluorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazin-2-yl}ethanol
Synonyms
2-[1-(3,4-difluorobenzyl)-4-(3-fluorobenzyl)-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 15.921743  H Acceptors
H Donor LogD (pH = 5.5) 1.3464764 
LogD (pH = 7.4) 2.9864142  Log P 3.3439658 
Molar Refractivity 96.7405 cm3 Polarizability 36.59921 Å3
Polar Surface Area 26.71 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.13  LOG S -2.03 
Polar Surface Area 26.71 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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