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2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide

ChemBase ID: 865825
Molecular Formular: C19H25ClFN3O3
Molecular Mass: 397.8715032
Monoisotopic Mass: 397.15684758
SMILES and InChIs

SMILES:
C(C(=O)N(C1CCOCC1)C)C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O
Canonical SMILES:
O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1ccc(c(c1)F)Cl
InChI:
InChI=1S/C19H25ClFN3O3/c1-23(14-4-8-27-9-5-14)18(25)11-17-19(26)22-6-7-24(17)12-13-2-3-15(20)16(21)10-13/h2-3,10,14,17H,4-9,11-12H2,1H3,(H,22,26)
InChIKey:
FXQPZSQWMFSPPA-UHFFFAOYSA-N

Cite this record

CBID:865825 http://www.chembase.cn/molecule-865825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
IUPAC Traditional name
2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(oxan-4-yl)acetamide
Synonyms
2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(tetrahydro-2H-pyran-4-yl)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 12.879389  H Acceptors
H Donor LogD (pH = 5.5) 0.77637225 
LogD (pH = 7.4) 0.9111028  Log P 0.913129 
Molar Refractivity 101.0768 cm3 Polarizability 39.09435 Å3
Polar Surface Area 61.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.77  LOG S -1.35 
Polar Surface Area 61.88 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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