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

ChemBase ID: 341251
Molecular Formular: C23H30F2N2O2
Molecular Mass: 404.4933064
Monoisotopic Mass: 404.22753465
SMILES and InChIs

SMILES:
N1(C(CN(Cc2c(c(c(cc2)OC)C)C)CC1)CCO)Cc1cc(c(cc1)F)F
Canonical SMILES:
OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1ccc(c(c1C)C)OC
InChI:
InChI=1S/C23H30F2N2O2/c1-16-17(2)23(29-3)7-5-19(16)14-26-9-10-27(20(15-26)8-11-28)13-18-4-6-21(24)22(25)12-18/h4-7,12,20,28H,8-11,13-15H2,1-3H3
InChIKey:
IAUOFQLPOPMPBS-UHFFFAOYSA-N

Cite this record

CBID:341251 http://www.chembase.cn/molecule-341251.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-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
IUPAC Traditional name
2-{1-[(3,4-difluorophenyl)methyl]-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
Synonyms
2-[1-(3,4-difluorobenzyl)-4-(4-methoxy-2,3-dimethylbenzyl)-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) 1.4913394 
LogD (pH = 7.4) 3.264379  Log P 4.0704355 
Molar Refractivity 113.0697 cm3 Polarizability 42.951313 Å3
Polar Surface Area 35.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.81  LOG S -3.02 
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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