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4-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
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ChemBase ID:
321756
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Molecular Formular:
C21H24FNO2
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Molecular Mass:
341.4191632
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Monoisotopic Mass:
341.17910723
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc(c(cc2)O)C)CC(CCc2c(F)cccc2)CCC1
Canonical SMILES:
O=C(c1ccc(c(c1)C)O)N1CCCC(C1)CCc1ccccc1F
InChI:
InChI=1S/C21H24FNO2/c1-15-13-18(10-11-20(15)24)21(25)23-12-4-5-16(14-23)8-9-17-6-2-3-7-19(17)22/h2-3,6-7,10-11,13,16,24H,4-5,8-9,12,14H2,1H3
InChIKey:
UXJSMNGRJQIKAO-UHFFFAOYSA-N
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Cite this record
CBID:321756 http://www.chembase.cn/molecule-321756.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
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IUPAC Traditional name
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4-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
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Synonyms
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4-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methylphenol
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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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8.828848
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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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4.8618736
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LogD (pH = 7.4)
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4.84629
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Log P
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4.8620763
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Molar Refractivity
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98.0789 cm3
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Polarizability
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36.861618 Å3
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Polar Surface Area
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40.54 Å2
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Rotatable Bonds
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4
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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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4.05
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LOG S
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-4.57
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Polar Surface Area
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40.54 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