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2-(2-chloro-4-fluorophenyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide

ChemBase ID: 322092
Molecular Formular: C15H21ClFN3O
Molecular Mass: 313.7981432
Monoisotopic Mass: 313.13571821
SMILES and InChIs

SMILES:
N1(C(CN(CC1)C)CNC(=O)Cc1c(cc(cc1)F)Cl)C
Canonical SMILES:
CN1CCN(C(C1)CNC(=O)Cc1ccc(cc1Cl)F)C
InChI:
InChI=1S/C15H21ClFN3O/c1-19-5-6-20(2)13(10-19)9-18-15(21)7-11-3-4-12(17)8-14(11)16/h3-4,8,13H,5-7,9-10H2,1-2H3,(H,18,21)
InChIKey:
SVIQDWPXTKSLON-UHFFFAOYSA-N

Cite this record

CBID:322092 http://www.chembase.cn/molecule-322092.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-chloro-4-fluorophenyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide
IUPAC Traditional name
2-(2-chloro-4-fluorophenyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide
Synonyms
2-(2-chloro-4-fluorophenyl)-N-[(1,4-dimethylpiperazin-2-yl)methyl]acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.957329  H Acceptors
H Donor LogD (pH = 5.5) -0.7733507 
LogD (pH = 7.4) 0.99173594  Log P 1.7000053 
Molar Refractivity 82.8451 cm3 Polarizability 31.990852 Å3
Polar Surface Area 35.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.11  LOG S -2.89 
Polar Surface Area 35.58 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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