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N-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
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ChemBase ID:
470139
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Molecular Formular:
C18H18N4O2S
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Molecular Mass:
354.42612
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Monoisotopic Mass:
354.11504684
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SMILES and InChIs
SMILES:
c1(nc2c(s1)cccc2)N1C[C@H]([C@H](NC(=O)c2ncccc2)CC1)O
Canonical SMILES:
O[C@@H]1CN(CC[C@H]1NC(=O)c1ccccn1)c1nc2c(s1)cccc2
InChI:
InChI=1S/C18H18N4O2S/c23-15-11-22(18-21-13-5-1-2-7-16(13)25-18)10-8-12(15)20-17(24)14-6-3-4-9-19-14/h1-7,9,12,15,23H,8,10-11H2,(H,20,24)/t12-,15-/m1/s1
InChIKey:
AIYKUAXGYALCLW-IUODEOHRSA-N
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Cite this record
CBID:470139 http://www.chembase.cn/molecule-470139.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
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IUPAC Traditional name
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N-[(3R,4R)-1-(1,3-benzothiazol-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
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Synonyms
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N-[(3R*,4R*)-1-(1,3-benzothiazol-2-yl)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
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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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14.064881
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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2.2673786
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LogD (pH = 7.4)
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2.2678416
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Log P
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2.2678478
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Molar Refractivity
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95.0949 cm3
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Polarizability
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37.387226 Å3
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Polar Surface Area
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78.35 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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2
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Log P
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0.91
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LOG S
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-2.56
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Polar Surface Area
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78.35 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