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3-[({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}oxy)methyl]pyridine

ChemBase ID: 341406
Molecular Formular: C20H23FN2O
Molecular Mass: 326.4078232
Monoisotopic Mass: 326.17944159
SMILES and InChIs

SMILES:
N1(CC(OCc2cnccc2)CCC1)C/C=C/c1ccc(F)cc1
Canonical SMILES:
Fc1ccc(cc1)/C=C/CN1CCCC(C1)OCc1cccnc1
InChI:
InChI=1S/C20H23FN2O/c21-19-9-7-17(8-10-19)5-2-12-23-13-3-6-20(15-23)24-16-18-4-1-11-22-14-18/h1-2,4-5,7-11,14,20H,3,6,12-13,15-16H2/b5-2+
InChIKey:
KDMDHUCFWVLSQL-GORDUTHDSA-N

Cite this record

CBID:341406 http://www.chembase.cn/molecule-341406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}oxy)methyl]pyridine
IUPAC Traditional name
3-[({1-[(2E)-3-(4-fluorophenyl)prop-2-en-1-yl]piperidin-3-yl}oxy)methyl]pyridine
Synonyms
3-[({1-[(2E)-3-(4-fluorophenyl)-2-propen-1-yl]-3-piperidinyl}oxy)methyl]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.0701312  LogD (pH = 7.4) 2.8706806 
Log P 3.59265  Molar Refractivity 95.8461 cm3
Polarizability 36.564655 Å3 Polar Surface Area 25.36 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.19  LOG S -2.0 
Polar Surface Area 25.36 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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