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2-(2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
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ChemBase ID:
322945
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Molecular Formular:
C21H24FN3O2
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Molecular Mass:
369.4325632
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Monoisotopic Mass:
369.18525524
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SMILES and InChIs
SMILES:
c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2c(OCCO)cccc2)CCCC1
Canonical SMILES:
OCCOc1ccccc1CN1CCCCC1c1nc2c([nH]1)ccc(c2)F
InChI:
InChI=1S/C21H24FN3O2/c22-16-8-9-17-18(13-16)24-21(23-17)19-6-3-4-10-25(19)14-15-5-1-2-7-20(15)27-12-11-26/h1-2,5,7-9,13,19,26H,3-4,6,10-12,14H2,(H,23,24)
InChIKey:
CTOVJSIDYDCVHF-UHFFFAOYSA-N
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Cite this record
CBID:322945 http://www.chembase.cn/molecule-322945.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
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IUPAC Traditional name
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2-(2-{[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenoxy)ethanol
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Synonyms
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2-(2-{[2-(5-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}phenoxy)ethanol
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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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11.477186
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.0173664
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LogD (pH = 7.4)
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3.2534685
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Log P
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3.3557913
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Molar Refractivity
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102.31 cm3
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Polarizability
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40.706566 Å3
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Polar Surface Area
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61.38 Å2
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Rotatable Bonds
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6
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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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2
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Log P
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2.85
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LOG S
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-3.32
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Polar Surface Area
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61.38 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