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

• ChemBase编号: 677605
• 分子式: C23H34N4O5
• 平均质量: 446.53986
• 单一同位素质量: 446.25292021
• SMILES: c1(nc(on1)CN1C(CCN2CCOCC2)CCCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C23H34N4O5/c1-28-19-8-7-18(21(29-2)22(19)30-3)23-24-20(32-25-23)16-27-10-5-4-6-17(27)9-11-26-12-14-31-15-13-26/h7-8,17H,4-6,9-16H2,1-3H3
• InChIKey: CGHURMJGVGMYCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• IUPAC传统名: 4-[2-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-2-yl)ethyl]morpholine
• 别名: 4-[2-(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperidinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.7493104
• LogD (pH = 7.4): 1.4545594
• Log P: 2.296445
• 摩尔折射率: 133.1157 cm^3
• 极化性: 47.678818 Å^3
• 极化表面积: 82.32 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: 9
• 质子供体: 0
• Log P: 1.89
• LOG S: -0.53
• 极化表面积: 82.32 Å^2
• 可自由旋转的化学键: 6