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5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine; oxalic acid
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ChemBase ID:
176247
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Molecular Formular:
C20H24N2O5
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Molecular Mass:
372.41496
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Monoisotopic Mass:
372.16852188
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SMILES and InChIs
SMILES:
c1c(noc1C1=CCCN(C1)CCC)c1ccc(cc1)C.C(=O)(O)C(=O)O
Canonical SMILES:
OC(=O)C(=O)O.CCCN1CCC=C(C1)c1onc(c1)c1ccc(cc1)C
InChI:
InChI=1S/C18H22N2O.C2H2O4/c1-3-10-20-11-4-5-16(13-20)18-12-17(19-21-18)15-8-6-14(2)7-9-15;3-1(4)2(5)6/h5-9,12H,3-4,10-11,13H2,1-2H3;(H,3,4)(H,5,6)
InChIKey:
IWSFHSVGBKPYFN-UHFFFAOYSA-N
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Cite this record
CBID:176247 http://www.chembase.cn/molecule-176247.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine; oxalic acid
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IUPAC Traditional name
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3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-5,6-dihydro-2H-pyridine; oxalic acid
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Synonyms
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1,2,3,6-Tetrahydro-5-[3-(4-methylphenyl)-5-isoxazolyl]-1-propylpyridine Oxalate
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PD 144418 Oxalate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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2
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H Donor
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0
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LogD (pH = 5.5)
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0.9631133
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LogD (pH = 7.4)
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2.6325927
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Log P
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4.060794
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Molar Refractivity
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87.8672 cm3
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Polarizability
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34.455826 Å3
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Polar Surface Area
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29.27 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
P217520
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PD 144418 is high affinity, selective σ1 ligand (Ki values are 0.08 and 1377 nM for σ1 and σ2 respectively). PD 144418 displays no significant activity at a wide range of other receptors, ion channels and enzymes. PD 144418 antagonizes mescaline-induced s |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Walker, J., et al.: Pharmacol. Rev., 42, 355 (1990)
- • Akunne, et al.: Neuropharmacology, 36, 51 (1990)
- • Jbilo, O., et al.: J. Biol. Chem., 272, 27107 (1990)
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PATENTS
PATENTS
PubChem Patent
Google Patent