methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl}){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine

• ChemBase编号: 349834
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: c1(nc(on1)CN(CC1CCN(CC(C)C)CC1)C)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN(CC1CCN(CC1)CC(C)C)C
• InChI: InChI=1S/C23H36N4O4/c1-16(2)13-27-11-9-17(10-12-27)14-26(3)15-20-24-23(25-31-20)18-7-8-19(28-4)22(30-6)21(18)29-5/h7-8,16-17H,9-15H2,1-6H3
• InChIKey: UZYBGYSDFDNDEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl}){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• IUPAC传统名: methyl({[1-(2-methylpropyl)piperidin-4-yl]methyl}){[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}amine
• 别名: 1-(1-isobutyl-4-piperidinyl)-N-methyl-N-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.3926754
• LogD (pH = 7.4): 0.25558165
• Log P: 3.3454316
• 摩尔折射率: 133.3578 cm^3
• 极化性: 47.698326 Å^3
• 极化表面积: 73.09 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: 8
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.08
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 6