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1'-(2-methoxypyridine-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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ChemBase ID:
341460
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Molecular Formular:
C21H29N5O2
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Molecular Mass:
383.48726
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Monoisotopic Mass:
383.23212519
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SMILES and InChIs
SMILES:
C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1c(nccc1)OC)CC2
Canonical SMILES:
COc1ncccc1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
InChI:
InChI=1S/C21H29N5O2/c1-15(2)13-26-10-6-17-18(24-14-23-17)21(26)7-11-25(12-8-21)20(27)16-5-4-9-22-19(16)28-3/h4-5,9,14-15H,6-8,10-13H2,1-3H3,(H,23,24)
InChIKey:
ITRKMSROHMINGL-UHFFFAOYSA-N
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Cite this record
CBID:341460 http://www.chembase.cn/molecule-341460.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1'-(2-methoxypyridine-3-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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IUPAC Traditional name
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1'-(2-methoxypyridine-3-carbonyl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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Synonyms
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5-isobutyl-1'-[(2-methoxypyridin-3-yl)carbonyl]-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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12.955415
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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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-1.0746567
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LogD (pH = 7.4)
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0.49367872
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Log P
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1.4082717
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Molar Refractivity
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109.1274 cm3
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Polarizability
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41.447083 Å3
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Polar Surface Area
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74.35 Å2
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Rotatable Bonds
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4
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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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1.81
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LOG S
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-3.54
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Polar Surface Area
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74.35 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent