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5-cyclopropanecarbonyl-1'-[(2-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

ChemBase ID: 340098
Molecular Formular: C21H25FN4O
Molecular Mass: 368.4478032
Monoisotopic Mass: 368.20123966
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

Cite this record

CBID:340098 http://www.chembase.cn/molecule-340098.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyclopropanecarbonyl-1'-[(2-fluorophenyl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
IUPAC Traditional name
5-cyclopropanecarbonyl-1'-[(2-fluorophenyl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
Synonyms
5-(cyclopropylcarbonyl)-1'-(2-fluorobenzyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.349986  H Acceptors
H Donor LogD (pH = 5.5) -0.65213764 
LogD (pH = 7.4) 1.2613381  Log P 1.7376515 
Molar Refractivity 102.3211 cm3 Polarizability 39.038387 Å3
Polar Surface Area 52.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.43  LOG S -3.11 
Polar Surface Area 52.23 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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