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

• ChemBase编号: 351235
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(nc(on1)CN1C(CC=C)(CC=C)CCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: C=CCC1(CC=C)CCCCN1Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C23H31N3O4/c1-6-12-23(13-7-2)14-8-9-15-26(23)16-19-24-22(25-30-19)17-10-11-18(27-3)21(29-5)20(17)28-4/h6-7,10-11H,1-2,8-9,12-16H2,3-5H3
• InChIKey: DRACZTCMLSCRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-bis(prop-2-en-1-yl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 2,2-bis(prop-2-en-1-yl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 2,2-diallyl-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): 1.2538482
• LogD (pH = 7.4): 2.997572
• Log P: 4.3305645
• 摩尔折射率: 128.8817 cm^3
• 极化性: 45.68656 Å^3
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.46
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 7