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2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol

ChemBase ID: 341692
Molecular Formular: C19H31FN2O2
Molecular Mass: 338.4600432
Monoisotopic Mass: 338.23695646
SMILES and InChIs

SMILES:
N1(C(CN(Cc2c(ccc(c2)OC)F)CC1)CCO)CCC(C)C
Canonical SMILES:
OCCC1CN(CCN1CCC(C)C)Cc1cc(OC)ccc1F
InChI:
InChI=1S/C19H31FN2O2/c1-15(2)6-8-22-10-9-21(14-17(22)7-11-23)13-16-12-18(24-3)4-5-19(16)20/h4-5,12,15,17,23H,6-11,13-14H2,1-3H3
InChIKey:
QAWPBASEYNSNAD-UHFFFAOYSA-N

Cite this record

CBID:341692 http://www.chembase.cn/molecule-341692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethan-1-ol
IUPAC Traditional name
2-{4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl}ethanol
Synonyms
2-[4-(2-fluoro-5-methoxybenzyl)-1-(3-methylbutyl)-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 15.921761  H Acceptors
H Donor LogD (pH = 5.5) -0.39073512 
LogD (pH = 7.4) 1.2230307  Log P 2.7873356 
Molar Refractivity 96.5805 cm3 Polarizability 37.53417 Å3
Polar Surface Area 35.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.18  LOG S -1.63 
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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