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4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(oxolan-3-ylmethyl)piperidine

ChemBase ID: 470310
Molecular Formular: C19H24ClN3O
Molecular Mass: 345.86636
Monoisotopic Mass: 345.16079008
SMILES and InChIs

SMILES:
c1(n[nH]c(c1)C1CCN(CC2COCC2)CC1)c1c(Cl)cccc1
Canonical SMILES:
Clc1ccccc1c1n[nH]c(c1)C1CCN(CC1)CC1COCC1
InChI:
InChI=1S/C19H24ClN3O/c20-17-4-2-1-3-16(17)19-11-18(21-22-19)15-5-8-23(9-6-15)12-14-7-10-24-13-14/h1-4,11,14-15H,5-10,12-13H2,(H,21,22)
InChIKey:
OTPCGOWLKRBCHN-UHFFFAOYSA-N

Cite this record

CBID:470310 http://www.chembase.cn/molecule-470310.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(oxolan-3-ylmethyl)piperidine
IUPAC Traditional name
4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]-1-(oxolan-3-ylmethyl)piperidine
Synonyms
4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(tetrahydrofuran-3-ylmethyl)piperidine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33933995 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 14.489401  H Acceptors
H Donor LogD (pH = 5.5) -0.1703469 
LogD (pH = 7.4) 0.91873026  Log P 3.2634854 
Molar Refractivity 98.5783 cm3 Polarizability 39.06252 Å3
Polar Surface Area 41.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.89  LOG S -3.18 
Polar Surface Area 41.15 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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