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5-cyclopropanecarbonyl-1'-[(2-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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ChemBase ID:
340098
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Molecular Formular:
C21H25FN4O
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Molecular Mass:
368.4478032
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Monoisotopic Mass:
368.20123966
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SMILES and InChIs
SMILES:
C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1c(F)cccc1)CC2
Canonical SMILES:
O=C(N1CCc2c(C31CCN(CC3)Cc1ccccc1F)nc[nH]2)C1CC1
InChI:
InChI=1S/C21H25FN4O/c22-17-4-2-1-3-16(17)13-25-11-8-21(9-12-25)19-18(23-14-24-19)7-10-26(21)20(27)15-5-6-15/h1-4,14-15H,5-13H2,(H,23,24)
InChIKey:
IOJJVACZRFPSDV-UHFFFAOYSA-N
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Cite this record
CBID:340098 http://www.chembase.cn/molecule-340098.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-cyclopropanecarbonyl-1'-[(2-fluorophenyl)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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5-cyclopropanecarbonyl-1'-[(2-fluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
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Synonyms
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5-(cyclopropylcarbonyl)-1'-(2-fluorobenzyl)-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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12.349986
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.65213764
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LogD (pH = 7.4)
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1.2613381
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Log P
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1.7376515
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Molar Refractivity
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102.3211 cm3
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Polarizability
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39.038387 Å3
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Polar Surface Area
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52.23 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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3
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H Donor
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1
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Log P
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1.43
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LOG S
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-3.11
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Polar Surface Area
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52.23 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