2-(3-fluorophenyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 478123
• 分子式: C23H26FN3O4
• 平均质量: 427.4686432
• 单一同位素质量: 427.19073455
• SMILES: c1(nc(on1)CN1C(c2cc(F)ccc2)CCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C23H26FN3O4/c1-28-19-11-10-17(21(29-2)22(19)30-3)23-25-20(31-26-23)14-27-12-5-4-9-18(27)15-7-6-8-16(24)13-15/h6-8,10-11,13,18H,4-5,9,12,14H2,1-3H3
• InChIKey: ZNYOKAHMKJGTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2-(3-fluorophenyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 2-(3-fluorophenyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.033731
• LogD (pH = 7.4): 4.282989
• Log P: 4.387925
• 摩尔折射率: 125.9857 cm^3
• 极化性: 44.38946 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.38
• LOG S: -3.65
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4