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3-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
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ChemBase ID:
460209
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Molecular Formular:
C19H23N5O2S
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Molecular Mass:
385.48322
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Monoisotopic Mass:
385.157246
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SMILES and InChIs
SMILES:
n1c(NC(=O)N2CC(CN3C(=O)CCC3)CCC2)snc1c1ccccc1
Canonical SMILES:
O=C(N1CCCC(C1)CN1CCCC1=O)Nc1snc(n1)c1ccccc1
InChI:
InChI=1S/C19H23N5O2S/c25-16-9-5-10-23(16)12-14-6-4-11-24(13-14)19(26)21-18-20-17(22-27-18)15-7-2-1-3-8-15/h1-3,7-8,14H,4-6,9-13H2,(H,20,21,22,26)
InChIKey:
ZNCAHPMQLWAMFY-UHFFFAOYSA-N
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Cite this record
CBID:460209 http://www.chembase.cn/molecule-460209.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
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IUPAC Traditional name
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3-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
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Synonyms
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3-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-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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10.219702
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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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LogD (pH = 5.5)
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2.7563424
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LogD (pH = 7.4)
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2.755717
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Log P
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2.7563515
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Molar Refractivity
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116.634 cm3
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Polarizability
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39.901352 Å3
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Polar Surface Area
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78.43 Å2
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Rotatable Bonds
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4
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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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1.58
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LOG S
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-3.36
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Polar Surface Area
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78.43 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