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2-methyl-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
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ChemBase ID:
470403
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Molecular Formular:
C16H20N4O2
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Molecular Mass:
300.3556
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Monoisotopic Mass:
300.1586259
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SMILES and InChIs
SMILES:
c1(C(=O)N2CC(c3n(ccn3)C)CCC2)c(=O)cc([nH]c1)C
Canonical SMILES:
O=c1cc(C)[nH]cc1C(=O)N1CCCC(C1)c1nccn1C
InChI:
InChI=1S/C16H20N4O2/c1-11-8-14(21)13(9-18-11)16(22)20-6-3-4-12(10-20)15-17-5-7-19(15)2/h5,7-9,12H,3-4,6,10H2,1-2H3,(H,18,21)
InChIKey:
AZQNLKQNNJMOGB-UHFFFAOYSA-N
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Cite this record
CBID:470403 http://www.chembase.cn/molecule-470403.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-5-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
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IUPAC Traditional name
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2-methyl-5-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-4-one
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Synonyms
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2-methyl-5-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-4(1H)-pyridinone
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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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12.123601
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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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-0.32502496
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LogD (pH = 7.4)
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0.32656512
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Log P
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0.35735738
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Molar Refractivity
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85.0598 cm3
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Polarizability
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31.495394 Å3
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Polar Surface Area
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67.23 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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3
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H Donor
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1
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Log P
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-1.11
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LOG S
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-1.75
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Polar Surface Area
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70.99 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