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N-[2-(2-chlorophenyl)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

ChemBase ID: 450178
Molecular Formular: C21H23ClFN3O2
Molecular Mass: 403.8776232
Monoisotopic Mass: 403.14628289
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCCc1c(Cl)cccc1)Cc1cc(F)ccc1
Canonical SMILES:
O=C(CC1C(=O)NCCN1Cc1cccc(c1)F)NCCc1ccccc1Cl
InChI:
InChI=1S/C21H23ClFN3O2/c22-18-7-2-1-5-16(18)8-9-24-20(27)13-19-21(28)25-10-11-26(19)14-15-4-3-6-17(23)12-15/h1-7,12,19H,8-11,13-14H2,(H,24,27)(H,25,28)
InChIKey:
DRYPSYNHBHVTAH-UHFFFAOYSA-N

Cite this record

CBID:450178 http://www.chembase.cn/molecule-450178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(2-chlorophenyl)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
IUPAC Traditional name
N-[2-(2-chlorophenyl)ethyl]-2-{1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
Synonyms
N-[2-(2-chlorophenyl)ethyl]-2-[1-(3-fluorobenzyl)-3-oxo-2-piperazinyl]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 12.825183  H Acceptors
H Donor LogD (pH = 5.5) 2.2299085 
LogD (pH = 7.4) 2.7292378  Log P 2.7414012 
Molar Refractivity 107.0722 cm3 Polarizability 41.25816 Å3
Polar Surface Area 61.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.85  LOG S -2.96 
Polar Surface Area 61.44 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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