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2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide

ChemBase ID: 410322
Molecular Formular: C16H26N4O3S
Molecular Mass: 354.46764
Monoisotopic Mass: 354.17256171
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

Cite this record

CBID:410322 http://www.chembase.cn/molecule-410322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide
IUPAC Traditional name
2-hydroxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}-4-(methylsulfanyl)butanamide
Synonyms
2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}-4-(methylthio)butanamide

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 13.14964  H Acceptors
H Donor LogD (pH = 5.5) -0.50410527 
LogD (pH = 7.4) -0.5041047  Log P -0.50410384 
Molar Refractivity 97.4802 cm3 Polarizability 36.509125 Å3
Polar Surface Area 85.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.32  LOG S -2.82 
Polar Surface Area 87.46 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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