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5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]-2,1,3-benzoxadiazole
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ChemBase ID:
470273
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Molecular Formular:
C23H26F3N5O
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Molecular Mass:
445.4806496
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Monoisotopic Mass:
445.20894514
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SMILES and InChIs
SMILES:
c12c(non1)ccc(c2)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
Canonical SMILES:
FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1ccc2c(c1)non2)(F)F
InChI:
InChI=1S/C23H26F3N5O/c24-23(25,26)18-3-1-4-19(14-18)30-9-11-31(12-10-30)20-5-2-8-29(16-20)15-17-6-7-21-22(13-17)28-32-27-21/h1,3-4,6-7,13-14,20H,2,5,8-12,15-16H2
InChIKey:
CPMNBWAOYAQANL-UHFFFAOYSA-N
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Cite this record
CBID:470273 http://www.chembase.cn/molecule-470273.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]-2,1,3-benzoxadiazole
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IUPAC Traditional name
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5-[(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)methyl]-2,1,3-benzoxadiazole
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Synonyms
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5-[(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)methyl]-2,1,3-benzoxadiazole
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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)
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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1.1463765
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LogD (pH = 7.4)
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2.9144669
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Log P
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4.3649626
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Molar Refractivity
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118.4301 cm3
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Polarizability
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44.667583 Å3
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Polar Surface Area
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48.64 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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5
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H Donor
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0
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Log P
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4.56
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LOG S
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-3.6
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Polar Surface Area
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48.64 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