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N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(2,5-dimethoxyphenyl)acetamide
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ChemBase ID:
340298
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Molecular Formular:
C22H25N3O3S
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Molecular Mass:
411.5172
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Monoisotopic Mass:
411.16166268
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SMILES and InChIs
SMILES:
c1(nc2c(s1)cccc2)N1CC(NC(=O)Cc2c(ccc(c2)OC)OC)CCC1
Canonical SMILES:
COc1ccc(c(c1)CC(=O)NC1CCCN(C1)c1nc2c(s1)cccc2)OC
InChI:
InChI=1S/C22H25N3O3S/c1-27-17-9-10-19(28-2)15(12-17)13-21(26)23-16-6-5-11-25(14-16)22-24-18-7-3-4-8-20(18)29-22/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3,(H,23,26)
InChIKey:
CRYYIJKVVOPIGD-UHFFFAOYSA-N
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Cite this record
CBID:340298 http://www.chembase.cn/molecule-340298.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(2,5-dimethoxyphenyl)acetamide
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IUPAC Traditional name
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N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(2,5-dimethoxyphenyl)acetamide
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Synonyms
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N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-(2,5-dimethoxyphenyl)acetamide
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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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15.177306
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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3.9117317
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LogD (pH = 7.4)
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3.9121845
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Log P
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3.9121902
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Molar Refractivity
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113.2837 cm3
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Polarizability
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44.744484 Å3
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Polar Surface Area
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63.69 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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4
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H Donor
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1
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Log P
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4.24
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LOG S
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-5.5
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Polar Surface Area
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63.69 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