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(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol

ChemBase ID: 322423
Molecular Formular: C24H28FN3O2
Molecular Mass: 409.4964232
Monoisotopic Mass: 409.21655537
SMILES and InChIs

SMILES:
n1(nc(c(c1)CN1CC(CO)CCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
Canonical SMILES:
OCC1CCCN(C1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
InChI:
InChI=1S/C24H28FN3O2/c1-17-6-3-4-8-22(17)28-15-20(14-27-11-5-7-18(13-27)16-29)24(26-28)19-9-10-23(30-2)21(25)12-19/h3-4,6,8-10,12,15,18,29H,5,7,11,13-14,16H2,1-2H3
InChIKey:
UBMVCJHPPFJHIB-UHFFFAOYSA-N

Cite this record

CBID:322423 http://www.chembase.cn/molecule-322423.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methanol
IUPAC Traditional name
(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}piperidin-3-yl)methanol
Synonyms
(1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11288446 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 15.431447  H Acceptors
H Donor LogD (pH = 5.5) 1.3173314 
LogD (pH = 7.4) 3.0185895  Log P 4.3522058 
Molar Refractivity 117.8909 cm3 Polarizability 46.59871 Å3
Polar Surface Area 50.52 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.09  LOG S -4.89 
Polar Surface Area 50.52 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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