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2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide
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ChemBase ID:
410322
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Molecular Formular:
C16H26N4O3S
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Molecular Mass:
354.46764
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Monoisotopic Mass:
354.17256171
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SMILES and InChIs
SMILES:
c1c(=O)n(ncc1N1CCC(CNC(=O)C(CCSC)O)CC1)C
Canonical SMILES:
CSCCC(C(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C)O
InChI:
InChI=1S/C16H26N4O3S/c1-19-15(22)9-13(11-18-19)20-6-3-12(4-7-20)10-17-16(23)14(21)5-8-24-2/h9,11-12,14,21H,3-8,10H2,1-2H3,(H,17,23)
InChIKey:
OTPPCUUFILUZMU-UHFFFAOYSA-N
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Cite this record
CBID:410322 http://www.chembase.cn/molecule-410322.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide
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IUPAC Traditional name
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2-hydroxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide
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Synonyms
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2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-(methylthio)butanamide
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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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13.14964
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-0.50410527
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LogD (pH = 7.4)
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-0.5041047
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Log P
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-0.50410384
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Molar Refractivity
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97.4802 cm3
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Polarizability
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36.509125 Å3
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Polar Surface Area
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85.24 Å2
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Rotatable Bonds
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7
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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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2
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Log P
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-0.32
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LOG S
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-2.82
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Polar Surface Area
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87.46 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent