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2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
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ChemBase ID:
320943
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Molecular Formular:
C18H20N4O
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Molecular Mass:
308.3776
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Monoisotopic Mass:
308.16371128
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SMILES and InChIs
SMILES:
n1c([nH]c2c1cccc2)CN1CCC(Oc2cnccc2)CC1
Canonical SMILES:
c1ccc(cn1)OC1CCN(CC1)Cc1nc2c([nH]1)cccc2
InChI:
InChI=1S/C18H20N4O/c1-2-6-17-16(5-1)20-18(21-17)13-22-10-7-14(8-11-22)23-15-4-3-9-19-12-15/h1-6,9,12,14H,7-8,10-11,13H2,(H,20,21)
InChIKey:
GIIAFRIMMOBZQE-UHFFFAOYSA-N
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Cite this record
CBID:320943 http://www.chembase.cn/molecule-320943.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
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IUPAC Traditional name
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2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
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Synonyms
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2-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}-1H-benzimidazole
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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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11.48044
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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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0.30059063
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LogD (pH = 7.4)
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1.5989617
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Log P
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1.708606
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Molar Refractivity
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88.6655 cm3
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Polarizability
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35.88893 Å3
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Polar Surface Area
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54.04 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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4
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H Donor
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1
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Log P
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2.84
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LOG S
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-2.87
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Polar Surface Area
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54.04 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