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4-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol

ChemBase ID: 321756
Molecular Formular: C21H24FNO2
Molecular Mass: 341.4191632
Monoisotopic Mass: 341.17910723
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

Cite this record

CBID:321756 http://www.chembase.cn/molecule-321756.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
IUPAC Traditional name
4-{3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methylphenol
Synonyms
4-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methylphenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.828848  H Acceptors
H Donor LogD (pH = 5.5) 4.8618736 
LogD (pH = 7.4) 4.84629  Log P 4.8620763 
Molar Refractivity 98.0789 cm3 Polarizability 36.861618 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.05  LOG S -4.57 
Polar Surface Area 40.54 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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