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1'-[(8-chloroquinolin-2-yl)methyl]-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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ChemBase ID:
398879
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Molecular Formular:
C21H24ClN5
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Molecular Mass:
381.90176
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Monoisotopic Mass:
381.17202347
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SMILES and InChIs
SMILES:
C12(c3c([nH]cn3)CCN1C)CCN(CC2)Cc1nc2c(Cl)cccc2cc1
Canonical SMILES:
CN1CCc2c(C31CCN(CC3)Cc1ccc3c(n1)c(Cl)ccc3)nc[nH]2
InChI:
InChI=1S/C21H24ClN5/c1-26-10-7-18-20(24-14-23-18)21(26)8-11-27(12-9-21)13-16-6-5-15-3-2-4-17(22)19(15)25-16/h2-6,14H,7-13H2,1H3,(H,23,24)
InChIKey:
FPUGQTIVWIDLJW-UHFFFAOYSA-N
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Cite this record
CBID:398879 http://www.chembase.cn/molecule-398879.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1'-[(8-chloroquinolin-2-yl)methyl]-5-methyl-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'-[(8-chloroquinolin-2-yl)methyl]-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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Synonyms
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1'-[(8-chloroquinolin-2-yl)methyl]-5-methyl-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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12.955631
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.0985138
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LogD (pH = 7.4)
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1.5636274
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Log P
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2.4314303
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Molar Refractivity
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108.6382 cm3
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Polarizability
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43.335682 Å3
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Polar Surface Area
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48.05 Å2
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Rotatable Bonds
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2
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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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1
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Log P
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1.58
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LOG S
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-2.33
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Polar Surface Area
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48.05 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent