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1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol

ChemBase ID: 340646
Molecular Formular: C20H20FN3OS
Molecular Mass: 369.4557032
Monoisotopic Mass: 369.1311115
SMILES and InChIs

SMILES:
n1c(csc1CN1CCC(c2cnccc2)(CC1)O)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)c1csc(n1)CN1CCC(CC1)(O)c1cccnc1
InChI:
InChI=1S/C20H20FN3OS/c21-17-5-3-15(4-6-17)18-14-26-19(23-18)13-24-10-7-20(25,8-11-24)16-2-1-9-22-12-16/h1-6,9,12,14,25H,7-8,10-11,13H2
InChIKey:
SHIXECQKECWZFL-UHFFFAOYSA-N

Cite this record

CBID:340646 http://www.chembase.cn/molecule-340646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
IUPAC Traditional name
1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
Synonyms
1-{[4-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl}-4-pyridin-3-ylpiperidin-4-ol

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 13.787226  H Acceptors
H Donor LogD (pH = 5.5) 0.7526614 
LogD (pH = 7.4) 2.3185782  Log P 2.5710084 
Molar Refractivity 100.1863 cm3 Polarizability 39.851986 Å3
Polar Surface Area 49.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.03  LOG S -2.62 
Polar Surface Area 49.25 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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