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2-(3-chloro-4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one

ChemBase ID: 510255
Molecular Formular: C20H20ClFN2O3
Molecular Mass: 390.8358032
Monoisotopic Mass: 390.11464841
SMILES and InChIs

SMILES:
C(=O)(N1CCN(C(=O)Cc2cc(c(cc2)F)Cl)CC1)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)Cc1ccc(c(c1)Cl)F
InChI:
InChI=1S/C20H20ClFN2O3/c1-27-16-5-3-15(4-6-16)20(26)24-10-8-23(9-11-24)19(25)13-14-2-7-18(22)17(21)12-14/h2-7,12H,8-11,13H2,1H3
InChIKey:
XPSJWOLQEOMXEA-UHFFFAOYSA-N

Cite this record

CBID:510255 http://www.chembase.cn/molecule-510255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-chloro-4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethan-1-one
IUPAC Traditional name
2-(3-chloro-4-fluorophenyl)-1-[4-(4-methoxybenzoyl)piperazin-1-yl]ethanone
Synonyms
1-[(3-chloro-4-fluorophenyl)acetyl]-4-(4-methoxybenzoyl)piperazine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40497262 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.7686672  LogD (pH = 7.4) 2.7686672 
Log P 2.7686672  Molar Refractivity 101.4574 cm3
Polarizability 38.422718 Å3 Polar Surface Area 49.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.72  LOG S -4.37 
Polar Surface Area 49.85 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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