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3-[(3R,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
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ChemBase ID:
341552
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Molecular Formular:
C20H27N3O3S
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Molecular Mass:
389.51168
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Monoisotopic Mass:
389.17731274
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc3scnc3cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
Canonical SMILES:
OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)scn2
InChI:
InChI=1S/C20H27N3O3S/c24-9-1-2-16-13-23(6-5-18(16)22-7-10-26-11-8-22)20(25)15-3-4-17-19(12-15)27-14-21-17/h3-4,12,14,16,18,24H,1-2,5-11,13H2/t16-,18+/m1/s1
InChIKey:
NDMKSOYPOKDAQJ-AEFFLSMTSA-N
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Cite this record
CBID:341552 http://www.chembase.cn/molecule-341552.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(3R,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
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IUPAC Traditional name
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3-[(3R,4S)-1-(1,3-benzothiazole-6-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
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Synonyms
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3-[(3R*,4S*)-1-(1,3-benzothiazol-6-ylcarbonyl)-4-morpholin-4-ylpiperidin-3-yl]propan-1-ol
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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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16.78565
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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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-0.98388535
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LogD (pH = 7.4)
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0.70719665
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Log P
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1.1515521
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Molar Refractivity
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106.0732 cm3
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Polarizability
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41.943523 Å3
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Polar Surface Area
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65.9 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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-0.28
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LOG S
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-3.11
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Polar Surface Area
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65.9 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent