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4-(2,8-dimethylquinoline-4-carbonyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one

ChemBase ID: 360439
Molecular Formular: C23H22FN3O2
Molecular Mass: 391.4380832
Monoisotopic Mass: 391.16960518
SMILES and InChIs

SMILES:
C(=O)(N1CC(=O)N(Cc2c(F)cccc2)CC1)c1c2c(nc(c1)C)c(ccc2)C
Canonical SMILES:
Cc1cc(C(=O)N2CCN(C(=O)C2)Cc2ccccc2F)c2c(n1)c(C)ccc2
InChI:
InChI=1S/C23H22FN3O2/c1-15-6-5-8-18-19(12-16(2)25-22(15)18)23(29)27-11-10-26(21(28)14-27)13-17-7-3-4-9-20(17)24/h3-9,12H,10-11,13-14H2,1-2H3
InChIKey:
JACMCGJKGKIIFO-UHFFFAOYSA-N

Cite this record

CBID:360439 http://www.chembase.cn/molecule-360439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,8-dimethylquinoline-4-carbonyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one
IUPAC Traditional name
4-(2,8-dimethylquinoline-4-carbonyl)-1-[(2-fluorophenyl)methyl]piperazin-2-one
Synonyms
4-[(2,8-dimethyl-4-quinolinyl)carbonyl]-1-(2-fluorobenzyl)-2-piperazinone

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 18.403149  H Acceptors
H Donor LogD (pH = 5.5) 2.8840203 
LogD (pH = 7.4) 2.8876805  Log P 2.8877275 
Molar Refractivity 109.044 cm3 Polarizability 42.233288 Å3
Polar Surface Area 53.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.2  LOG S -3.93 
Polar Surface Area 53.51 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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