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5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one
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ChemBase ID:
460185
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Molecular Formular:
C20H21F3N2O2
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Molecular Mass:
378.3881496
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Monoisotopic Mass:
378.15551258
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SMILES and InChIs
SMILES:
c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)c[nH]c(=O)cc1
Canonical SMILES:
O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)CCc1ccccc1C(F)(F)F
InChI:
InChI=1S/C20H21F3N2O2/c21-20(22,23)17-6-2-1-5-15(17)8-7-14-4-3-11-25(13-14)19(27)16-9-10-18(26)24-12-16/h1-2,5-6,9-10,12,14H,3-4,7-8,11,13H2,(H,24,26)
InChIKey:
GHQORNUIGWWJQL-UHFFFAOYSA-N
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Cite this record
CBID:460185 http://www.chembase.cn/molecule-460185.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1,2-dihydropyridin-2-one
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IUPAC Traditional name
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5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-pyridin-2-one
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Synonyms
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5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-2(1H)-pyridinone
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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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10.58716
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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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LogD (pH = 5.5)
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3.2084494
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LogD (pH = 7.4)
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3.208204
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Log P
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3.2084541
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Molar Refractivity
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97.5444 cm3
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Polarizability
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35.726406 Å3
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Polar Surface Area
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49.41 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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2.57
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LOG S
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-4.15
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Polar Surface Area
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53.17 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