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2-({1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole

ChemBase ID: 470282
Molecular Formular: C20H22N4OS
Molecular Mass: 366.47988
Monoisotopic Mass: 366.15143234
SMILES and InChIs

SMILES:
C(=O)(N1CC(Cc2nc3c([nH]2)cccc3)CCC1)c1c(nccc1)SC
Canonical SMILES:
CSc1ncccc1C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C20H22N4OS/c1-26-19-15(7-4-10-21-19)20(25)24-11-5-6-14(13-24)12-18-22-16-8-2-3-9-17(16)23-18/h2-4,7-10,14H,5-6,11-13H2,1H3,(H,22,23)
InChIKey:
ZWQLWXDTWULTSK-UHFFFAOYSA-N

Cite this record

CBID:470282 http://www.chembase.cn/molecule-470282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-({1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-3-yl}methyl)-1H-1,3-benzodiazole
Synonyms
2-[(1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-piperidinyl)methyl]-1H-benzimidazole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.827973  H Acceptors
H Donor LogD (pH = 5.5) 2.9864304 
LogD (pH = 7.4) 3.2177837  Log P 3.2218208 
Molar Refractivity 105.4908 cm3 Polarizability 41.407043 Å3
Polar Surface Area 61.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.51  LOG S -4.02 
Polar Surface Area 61.88 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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