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3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
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ChemBase ID:
470483
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Molecular Formular:
C21H27F3N4O
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Molecular Mass:
408.4604896
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Monoisotopic Mass:
408.21369616
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SMILES and InChIs
SMILES:
c1(n(ccn1)CC)CN1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1
Canonical SMILES:
CCn1ccnc1CN1CCCC(C1)CCC(=O)Nc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C21H27F3N4O/c1-2-28-13-11-25-19(28)15-27-12-3-4-16(14-27)5-10-20(29)26-18-8-6-17(7-9-18)21(22,23)24/h6-9,11,13,16H,2-5,10,12,14-15H2,1H3,(H,26,29)
InChIKey:
SLZNWFXGFVJSAX-UHFFFAOYSA-N
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Cite this record
CBID:470483 http://www.chembase.cn/molecule-470483.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
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IUPAC Traditional name
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3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-N-[4-(trifluoromethyl)phenyl]propanamide
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Synonyms
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3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide
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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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14.151674
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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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1.7321782
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LogD (pH = 7.4)
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3.2364
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Log P
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3.546208
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Molar Refractivity
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108.2598 cm3
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Polarizability
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39.918507 Å3
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Polar Surface Area
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50.16 Å2
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Rotatable Bonds
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8
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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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3.86
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LOG S
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-5.73
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Polar Surface Area
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50.16 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent