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4-methyl-2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile

ChemBase ID: 460156
Molecular Formular: C22H24N4O2
Molecular Mass: 376.45156
Monoisotopic Mass: 376.18992603
SMILES and InChIs

SMILES:
c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
Canonical SMILES:
N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
InChI:
InChI=1S/C22H24N4O2/c1-15-19(13-23)21(27)24-14-20(15)22(28)26-10-8-25(9-11-26)18-7-6-16-4-2-3-5-17(16)12-18/h2-5,14,18H,6-12H2,1H3,(H,24,27)
InChIKey:
GHLQFMCNBBZIOX-UHFFFAOYSA-N

Cite this record

CBID:460156 http://www.chembase.cn/molecule-460156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyl-2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile
IUPAC Traditional name
4-methyl-2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyridine-3-carbonitrile
Synonyms
4-methyl-2-oxo-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1,2-dihydro-3-pyridinecarbonitrile

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 6.9425035  H Acceptors
H Donor LogD (pH = 5.5) -0.6490692 
LogD (pH = 7.4) 0.64765763  Log P 0.52054834 
Molar Refractivity 107.9942 cm3 Polarizability 40.75621 Å3
Polar Surface Area 76.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.27  LOG S -3.29 
Polar Surface Area 80.2 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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