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2-methoxy-1-[1'-(1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
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ChemBase ID:
470244
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Molecular Formular:
C17H21N5O3S
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Molecular Mass:
375.44534
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Monoisotopic Mass:
375.13651056
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SMILES and InChIs
SMILES:
C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1ncsc1)CC2
Canonical SMILES:
COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ncsc1)nc[nH]2
InChI:
InChI=1S/C17H21N5O3S/c1-25-8-14(23)22-5-2-12-15(19-10-18-12)17(22)3-6-21(7-4-17)16(24)13-9-26-11-20-13/h9-11H,2-8H2,1H3,(H,18,19)
InChIKey:
BKPMUUXKATVYDO-UHFFFAOYSA-N
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Cite this record
CBID:470244 http://www.chembase.cn/molecule-470244.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methoxy-1-[1'-(1,3-thiazole-4-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
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IUPAC Traditional name
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2-methoxy-1-[1'-(1,3-thiazole-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
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Synonyms
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5-(methoxyacetyl)-1'-(1,3-thiazol-4-ylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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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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12.349955
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.4122691
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LogD (pH = 7.4)
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-0.969823
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Log P
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-0.95772946
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Molar Refractivity
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96.3244 cm3
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Polarizability
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36.345398 Å3
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Polar Surface Area
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91.42 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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-0.79
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LOG S
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-2.56
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Polar Surface Area
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91.42 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent