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

• ChemBase编号: 845474
• 分子式: C18H25N3O5
• 平均质量: 363.4082
• 单一同位素质量: 363.17942092
• SMILES: c1(nc(on1)CN1CC(OC)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COC1CCCN(C1)Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C18H25N3O5/c1-22-12-6-5-9-21(10-12)11-15-19-18(20-26-15)13-7-8-14(23-2)17(25-4)16(13)24-3/h7-8,12H,5-6,9-11H2,1-4H3
• InChIKey: DWZBYVJDXZQVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-methoxy-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 3-methoxy-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.35213023
• LogD (pH = 7.4): 1.7935342
• Log P: 1.9758084
• 摩尔折射率: 107.5992 cm^3
• 极化性: 37.690136 Å^3
• 极化表面积: 79.08 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: 8
• 质子供体: 0
• Log P: 0.85
• LOG S: -1.17
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 3