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N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide

ChemBase ID: 320255
Molecular Formular: C27H29ClFN3O2
Molecular Mass: 481.9894632
Monoisotopic Mass: 481.19323308
SMILES and InChIs

SMILES:
c1(cc(c2ccc(cc2)F)ccc1OCC(=O)NCc1ccc(Cl)cc1)CN1CCN(CC1)C
Canonical SMILES:
CN1CCN(CC1)Cc1cc(ccc1OCC(=O)NCc1ccc(cc1)Cl)c1ccc(cc1)F
InChI:
InChI=1S/C27H29ClFN3O2/c1-31-12-14-32(15-13-31)18-23-16-22(21-4-9-25(29)10-5-21)6-11-26(23)34-19-27(33)30-17-20-2-7-24(28)8-3-20/h2-11,16H,12-15,17-19H2,1H3,(H,30,33)
InChIKey:
BVQGDBRFTQPJQW-UHFFFAOYSA-N

Cite this record

CBID:320255 http://www.chembase.cn/molecule-320255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
IUPAC Traditional name
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
Synonyms
N-(4-chlorobenzyl)-2-({4'-fluoro-3-[(4-methyl-1-piperazinyl)methyl]-4-biphenylyl}oxy)acetamide

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 13.673033  H Acceptors
H Donor LogD (pH = 5.5) 2.0206187 
LogD (pH = 7.4) 3.794501  Log P 4.617253 
Molar Refractivity 134.6875 cm3 Polarizability 53.148808 Å3
Polar Surface Area 44.81 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 5.79  LOG S -4.59 
Polar Surface Area 44.81 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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