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4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
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ChemBase ID:
321152
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Molecular Formular:
C21H23N3O4
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Molecular Mass:
381.42502
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Monoisotopic Mass:
381.16885623
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SMILES and InChIs
SMILES:
c12c(CN3CC(C(=O)c4c(cc(cc4)OC)OC)CCC3)cccc1non2
Canonical SMILES:
COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cccc2c1non2
InChI:
InChI=1S/C21H23N3O4/c1-26-16-8-9-17(19(11-16)27-2)21(25)15-6-4-10-24(13-15)12-14-5-3-7-18-20(14)23-28-22-18/h3,5,7-9,11,15H,4,6,10,12-13H2,1-2H3
InChIKey:
FGJUABHKZBWWGY-UHFFFAOYSA-N
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Cite this record
CBID:321152 http://www.chembase.cn/molecule-321152.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
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IUPAC Traditional name
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4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,1,3-benzoxadiazole
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Synonyms
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[1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-piperidinyl](2,4-dimethoxyphenyl)methanone
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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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16.208582
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H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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0.6079367
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LogD (pH = 7.4)
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2.3492432
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Log P
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2.93258
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Molar Refractivity
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105.6489 cm3
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Polarizability
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41.339252 Å3
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Polar Surface Area
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77.69 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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7
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H Donor
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0
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Log P
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4.0
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LOG S
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-1.58
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Polar Surface Area
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77.69 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