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4-(4-chloro-3-fluorobenzoyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one

ChemBase ID: 450073
Molecular Formular: C19H18ClFN2O3
Molecular Mass: 376.8092232
Monoisotopic Mass: 376.09899835
SMILES and InChIs

SMILES:
N1(C(=O)c2cc(c(cc2)Cl)F)CC(=O)N(CC1C)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc(c(c1)F)Cl
InChI:
InChI=1S/C19H18ClFN2O3/c1-12-10-23(14-4-6-15(26-2)7-5-14)18(24)11-22(12)19(25)13-3-8-16(20)17(21)9-13/h3-9,12H,10-11H2,1-2H3
InChIKey:
AQWNNJCEYARTRX-UHFFFAOYSA-N

Cite this record

CBID:450073 http://www.chembase.cn/molecule-450073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-chloro-3-fluorobenzoyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
IUPAC Traditional name
4-(4-chloro-3-fluorobenzoyl)-1-(4-methoxyphenyl)-5-methylpiperazin-2-one
Synonyms
4-(4-chloro-3-fluorobenzoyl)-1-(4-methoxyphenyl)-5-methyl-2-piperazinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30668920 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)
Acid pKa 14.285801  H Acceptors
H Donor LogD (pH = 5.5) 2.8817148 
LogD (pH = 7.4) 2.8817148  Log P 2.881715 
Molar Refractivity 96.3418 cm3 Polarizability 36.587433 Å3
Polar Surface Area 49.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.59  LOG S -4.16 
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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