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

• ChemBase编号: 758325
• 分子式: C24H29N3O5
• 平均质量: 439.50416
• 单一同位素质量: 439.21072104
• SMILES: c1(nc(on1)CN1CC(OCc2ccccc2)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C24H29N3O5/c1-28-20-12-11-19(22(29-2)23(20)30-3)24-25-21(32-26-24)15-27-13-7-10-18(14-27)31-16-17-8-5-4-6-9-17/h4-6,8-9,11-12,18H,7,10,13-16H2,1-3H3
• InChIKey: SUEXXGHDMVIIJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzyloxy)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(benzyloxy)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 3-(benzyloxy)-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): 2.1101308
• LogD (pH = 7.4): 3.530494
• Log P: 3.7016494
• 摩尔折射率: 132.2118 cm^3
• 极化性: 47.25027 Å^3
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.44
• 极化表面积: 79.08 Å^2
• 可自由旋转的化学键: 6