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2-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
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ChemBase ID:
340978
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Molecular Formular:
C19H23N5O
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Molecular Mass:
337.41882
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Monoisotopic Mass:
337.19026038
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SMILES and InChIs
SMILES:
c1(oc(nn1)C1CCC1)N1CC(c2nc3c([nH]2)cccc3C)CCC1
Canonical SMILES:
Cc1cccc2c1nc([nH]2)C1CCCN(C1)c1nnc(o1)C1CCC1
InChI:
InChI=1S/C19H23N5O/c1-12-5-2-9-15-16(12)21-17(20-15)14-8-4-10-24(11-14)19-23-22-18(25-19)13-6-3-7-13/h2,5,9,13-14H,3-4,6-8,10-11H2,1H3,(H,20,21)
InChIKey:
ZVTWZDCPXSJOKH-UHFFFAOYSA-N
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Cite this record
CBID:340978 http://www.chembase.cn/molecule-340978.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
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IUPAC Traditional name
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2-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-4-methyl-1H-1,3-benzodiazole
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Synonyms
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2-[1-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl]-4-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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12.755588
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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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2.7330303
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LogD (pH = 7.4)
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3.416798
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Log P
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3.4427629
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Molar Refractivity
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97.361 cm3
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Polarizability
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37.202442 Å3
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Polar Surface Area
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70.84 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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4
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H Donor
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1
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Log P
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2.55
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LOG S
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-5.37
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Polar Surface Area
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70.84 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