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1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-ium-1-olate
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ChemBase ID:
176729
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Molecular Formular:
C28H29F2N3O2
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Molecular Mass:
477.5455664
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Monoisotopic Mass:
477.22278362
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SMILES and InChIs
SMILES:
c1c(ccc(c1)C(CCC[N+]1(CCC(CC1)n1c2c([nH]c1=O)cccc2)[O-])c1ccc(cc1)F)F
Canonical SMILES:
Fc1ccc(cc1)C(c1ccc(cc1)F)CCC[N+]1([O-])CCC(CC1)n1c(=O)[nH]c2c1cccc2
InChI:
InChI=1S/C28H29F2N3O2/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-33(35)18-15-24(16-19-33)32-27-6-2-1-5-26(27)31-28(32)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)
InChIKey:
SAVNBLOUWOJISO-UHFFFAOYSA-N
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Cite this record
CBID:176729 http://www.chembase.cn/molecule-176729.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-ium-1-olate
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IUPAC Traditional name
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1-[4,4-bis(4-fluorophenyl)butyl]-4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidin-1-ium-1-olate
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Synonyms
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1-[1-[4,4-Bis(4-fluorophenyl)butyl]-1-oxido-4-piperidinyl]-1,3-dihydro-2H-benzimidazol-2-one
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Pimozide N-Oxide
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.898428
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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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4.7010417
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LogD (pH = 7.4)
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4.701333
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Log P
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4.7013383
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Molar Refractivity
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134.2527 cm3
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Polarizability
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49.696632 Å3
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Polar Surface Area
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59.22 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent