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2-(methylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide
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ChemBase ID:
341463
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Molecular Formular:
C19H20F3N3OS
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Molecular Mass:
395.4418096
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Monoisotopic Mass:
395.12791794
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SMILES and InChIs
SMILES:
C(=O)(c1c(SC)cccc1)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
Canonical SMILES:
CSc1ccccc1C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
InChI:
InChI=1S/C19H20F3N3OS/c1-27-16-7-3-2-6-15(16)18(26)24-14-5-4-10-25(12-14)17-9-8-13(11-23-17)19(20,21)22/h2-3,6-9,11,14H,4-5,10,12H2,1H3,(H,24,26)
InChIKey:
CLOGDJJXYIPXQC-UHFFFAOYSA-N
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Cite this record
CBID:341463 http://www.chembase.cn/molecule-341463.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(methylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide
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IUPAC Traditional name
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2-(methylsulfanyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}benzamide
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Synonyms
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2-(methylthio)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}benzamide
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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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14.542164
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.1177077
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LogD (pH = 7.4)
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4.3027363
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Log P
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4.3057423
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Molar Refractivity
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102.6511 cm3
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Polarizability
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37.411877 Å3
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Polar Surface Area
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45.23 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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2
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H Donor
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1
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Log P
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3.72
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LOG S
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-6.92
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Polar Surface Area
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45.23 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