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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
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ChemBase ID:
460156
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Molecular Formular:
C22H24N4O2
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Molecular Mass:
376.45156
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Monoisotopic Mass:
376.18992603
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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
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Cite this record
CBID:460156 http://www.chembase.cn/molecule-460156.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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4-methyl-2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyridine-3-carbonitrile
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Synonyms
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4-methyl-2-oxo-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1,2-dihydro-3-pyridinecarbonitrile
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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6.9425035
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-0.6490692
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LogD (pH = 7.4)
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0.64765763
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Log P
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0.52054834
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Molar Refractivity
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107.9942 cm3
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Polarizability
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40.75621 Å3
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Polar Surface Area
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76.44 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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1.27
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LOG S
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-3.29
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Polar Surface Area
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80.2 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent