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{3-[(4-fluorophenyl)methyl]-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl}methanol

ChemBase ID: 410185
Molecular Formular: C22H25FN2O2S
Molecular Mass: 400.5095032
Monoisotopic Mass: 400.16207727
SMILES and InChIs

SMILES:
n1c(oc(c1CN1CC(Cc2ccc(F)cc2)(CO)CCC1)C)c1sccc1
Canonical SMILES:
OCC1(CCCN(C1)Cc1nc(oc1C)c1cccs1)Cc1ccc(cc1)F
InChI:
InChI=1S/C22H25FN2O2S/c1-16-19(24-21(27-16)20-4-2-11-28-20)13-25-10-3-9-22(14-25,15-26)12-17-5-7-18(23)8-6-17/h2,4-8,11,26H,3,9-10,12-15H2,1H3
InChIKey:
CMBFXWCRCCSCMT-UHFFFAOYSA-N

Cite this record

CBID:410185 http://www.chembase.cn/molecule-410185.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(4-fluorophenyl)methyl]-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl}methanol
IUPAC Traditional name
{3-[(4-fluorophenyl)methyl]-1-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl}methanol
Synonyms
(3-(4-fluorobenzyl)-1-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-3-piperidinyl)methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

供应商提供(Chembridge) JChem
Log P 3.9  LOG S -4.32 
Polar Surface Area 49.5 Å2 Rotatable Bonds
H Acceptors H Donor
Molar Refractivity 119.6279 cm3 Polarizability 42.34743 Å3
Polar Surface Area 49.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.060434 
H Acceptors H Donor
LogD (pH = 5.5) 1.8401455  LogD (pH = 7.4) 3.5303774 
Log P 3.9731288 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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