5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine; oxalic acid

• ChemBase编号: 176247
• 分子式: C20H24N2O5
• 平均质量: 372.41496
• 单一同位素质量: 372.16852188
• 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

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine; oxalic acid
• IUPAC传统名: 3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-5,6-dihydro-2H-pyridine; oxalic acid
• 别名: 1,2,3,6-Tetrahydro-5-[3-(4-methylphenyl)-5-isoxazolyl]-1-propylpyridine Oxalate; PD 144418 Oxalate

登记号

• CAS号: 154130-99-1
• PubChem SID: 164232157
• PubChem CID: 53447361

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9631133
• LogD (pH = 7.4): 2.6325927
• Log P: 4.060794
• 摩尔折射率: 87.8672 cm^3
• 极化性: 34.455826 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P217520

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

参考文献

• 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)