4-(4-fluorophenyl)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 617149
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c(noc1CN1CC=C(c2ccc(cc2)F)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(=CC1)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O2/c1-26-19-8-4-17(5-9-19)21-23-20(27-24-21)14-25-12-10-16(11-13-25)15-2-6-18(22)7-3-15/h2-10H,11-14H2,1H3
• InChIKey: SIRWFDHPEXUFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-dihydro-2H-pyridine
• 别名: 4-(4-fluorophenyl)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0387053
• LogD (pH = 7.4): 4.375947
• Log P: 4.510345
• 摩尔折射率: 114.1161 cm^3
• 极化性: 39.14978 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.11
• LOG S: -4.0
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4