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{3-[(2-fluorophenyl)methyl]-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl}methanol

ChemBase ID: 322348
Molecular Formular: C25H28FN3O2
Molecular Mass: 421.5071232
Monoisotopic Mass: 421.21655537
SMILES and InChIs

SMILES:
c1(ncc(CN2CC(Cc3c(F)cccc3)(CO)CCC2)cn1)c1ccc(cc1)OC
Canonical SMILES:
OCC1(CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)OC)Cc1ccccc1F
InChI:
InChI=1S/C25H28FN3O2/c1-31-22-9-7-20(8-10-22)24-27-14-19(15-28-24)16-29-12-4-11-25(17-29,18-30)13-21-5-2-3-6-23(21)26/h2-3,5-10,14-15,30H,4,11-13,16-18H2,1H3
InChIKey:
ICAZHNOXEVNGGG-UHFFFAOYSA-N

Cite this record

CBID:322348 http://www.chembase.cn/molecule-322348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{3-[(2-fluorophenyl)methyl]-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl}methanol
IUPAC Traditional name
{3-[(2-fluorophenyl)methyl]-1-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}piperidin-3-yl}methanol
Synonyms
(3-(2-fluorobenzyl)-1-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-3-piperidinyl)methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11277041 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.060294  H Acceptors
H Donor LogD (pH = 5.5) 1.8888755 
LogD (pH = 7.4) 3.6350675  Log P 4.2080445 
Molar Refractivity 130.8381 cm3 Polarizability 46.643456 Å3
Polar Surface Area 58.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.47  LOG S -3.59 
Polar Surface Area 58.48 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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