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3-methyl-1-[(3-methylphenyl)methyl]-4-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one

ChemBase ID: 321933
Molecular Formular: C22H27N3O3
Molecular Mass: 381.46808
Monoisotopic Mass: 381.20524174
SMILES and InChIs

SMILES:
c1(c(=O)n(c(c(c1)C)C)C)C(=O)N1C(C(=O)N(Cc2cc(ccc2)C)CC1)C
Canonical SMILES:
Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)c1cc(C)c(n(c1=O)C)C
InChI:
InChI=1S/C22H27N3O3/c1-14-7-6-8-18(11-14)13-24-9-10-25(17(4)20(24)26)22(28)19-12-15(2)16(3)23(5)21(19)27/h6-8,11-12,17H,9-10,13H2,1-5H3
InChIKey:
LQUQOHYNFYWKKK-UHFFFAOYSA-N

Cite this record

CBID:321933 http://www.chembase.cn/molecule-321933.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-[(3-methylphenyl)methyl]-4-(1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)piperazin-2-one
IUPAC Traditional name
3-methyl-1-[(3-methylphenyl)methyl]-4-(1,5,6-trimethyl-2-oxopyridine-3-carbonyl)piperazin-2-one
Synonyms
3-methyl-1-(3-methylbenzyl)-4-[(1,5,6-trimethyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]piperazin-2-one

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 19.5788  H Acceptors
H Donor LogD (pH = 5.5) 1.6671507 
LogD (pH = 7.4) 1.6671512  Log P 1.6671512 
Molar Refractivity 110.6119 cm3 Polarizability 41.40129 Å3
Polar Surface Area 60.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.85  LOG S -4.42 
Polar Surface Area 62.62 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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