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

• ChemBase编号: 560751
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: c1(nc(on1)CN1CC(c2ccccc2)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H27N3O4/c1-27-19-12-11-18(21(28-2)22(19)29-3)23-24-20(30-25-23)15-26-13-7-10-17(14-26)16-8-5-4-6-9-16/h4-6,8-9,11-12,17H,7,10,13-15H2,1-3H3
• InChIKey: QELYFZPENKUXHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-phenyl-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 3-phenyl-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): 1.4454498
• LogD (pH = 7.4): 3.2287126
• Log P: 3.992451
• 摩尔折射率: 126.0531 cm^3
• 极化性: 44.637074 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: 3.04
• LOG S: -3.79
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 4