4-(4-fluorophenyl)-1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-ol

• ChemBase编号: 451986
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: n1c(onc1CCOC)c1cnc(N2CCC(CC2)(c2ccc(cc2)F)O)cc1
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)N1CCC(CC1)(O)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4O3/c1-28-13-8-18-24-20(29-25-18)15-2-7-19(23-14-15)26-11-9-21(27,10-12-26)16-3-5-17(22)6-4-16/h2-7,14,27H,8-13H2,1H3
• InChIKey: ZOTSRBNXOHQKHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-ol
• IUPAC传统名: 4-(4-fluorophenyl)-1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-ol
• 别名: 4-(4-fluorophenyl)-1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-ol

理论计算性质

JChem

• 极化性: 40.48068 Å^3
• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.96679
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8483584
• LogD (pH = 7.4): 2.9313476
• Log P: 2.9325209
• 摩尔折射率: 118.581 cm^3

Provided by Chembridge

• 极化表面积: 84.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.48