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

• ChemBase编号: 448282
• 分子式: C23H26ClN3O4
• 平均质量: 443.92324
• 单一同位素质量: 443.16118401
• SMILES: c1(nc(on1)CN1CC(c2ccc(cc2)Cl)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H26ClN3O4/c1-28-19-11-10-18(21(29-2)22(19)30-3)23-25-20(31-26-23)14-27-12-4-5-16(13-27)15-6-8-17(24)9-7-15/h6-11,16H,4-5,12-14H2,1-3H3
• InChIKey: QCVBKHFIMVZMTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(4-chlorophenyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 3-(4-chlorophenyl)-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): 2.172132
• LogD (pH = 7.4): 3.9319658
• Log P: 4.556639
• 摩尔折射率: 130.8579 cm^3
• 极化性: 46.512474 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: 3.75
• LOG S: -4.57
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4