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2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
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ChemBase ID:
370861
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Molecular Formular:
C22H28N2O3S
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Molecular Mass:
400.53432
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Monoisotopic Mass:
400.18206377
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SMILES and InChIs
SMILES:
n1c(sc2c1CCCC2)CN1CC(C(=O)c2c(cc(cc2)OC)OC)CCC1
Canonical SMILES:
COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1nc2c(s1)CCCC2
InChI:
InChI=1S/C22H28N2O3S/c1-26-16-9-10-17(19(12-16)27-2)22(25)15-6-5-11-24(13-15)14-21-23-18-7-3-4-8-20(18)28-21/h9-10,12,15H,3-8,11,13-14H2,1-2H3
InChIKey:
AVULSTBUGURZRF-UHFFFAOYSA-N
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Cite this record
CBID:370861 http://www.chembase.cn/molecule-370861.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
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IUPAC Traditional name
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2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
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Synonyms
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(2,4-dimethoxyphenyl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]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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16.207369
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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2.409404
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LogD (pH = 7.4)
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3.6658375
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Log P
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3.7731261
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Molar Refractivity
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111.104 cm3
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Polarizability
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42.9542 Å3
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Polar Surface Area
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51.66 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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5
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H Donor
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0
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Log P
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4.3
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LOG S
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-3.35
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Polar Surface Area
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51.66 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