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3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridine

ChemBase ID: 450158
Molecular Formular: C20H23F3N2
Molecular Mass: 348.4052296
Monoisotopic Mass: 348.18133341
SMILES and InChIs

SMILES:
C(c1c(CCC2CN(Cc3cnccc3)CCC2)cccc1)(F)(F)F
Canonical SMILES:
FC(c1ccccc1CCC1CCCN(C1)Cc1cccnc1)(F)F
InChI:
InChI=1S/C20H23F3N2/c21-20(22,23)19-8-2-1-7-18(19)10-9-16-6-4-12-25(14-16)15-17-5-3-11-24-13-17/h1-3,5,7-8,11,13,16H,4,6,9-10,12,14-15H2
InChIKey:
HVTLTIQKGUCHSF-UHFFFAOYSA-N

Cite this record

CBID:450158 http://www.chembase.cn/molecule-450158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridine
IUPAC Traditional name
3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]pyridine
Synonyms
3-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]pyridine

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)
H Acceptors H Donor
LogD (pH = 5.5) 1.651139  LogD (pH = 7.4) 3.2783325 
Log P 4.813099  Molar Refractivity 94.3281 cm3
Polarizability 35.402157 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.3  LOG S -3.1 
Polar Surface Area 16.13 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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