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

• ChemBase编号: 629767
• 分子式: C20H29N3O6
• 平均质量: 407.46076
• 单一同位素质量: 407.20563566
• SMILES: c1(nc(on1)CN1CCC(CC1)OCCOC)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1onc(n1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C20H29N3O6/c1-24-11-12-28-14-7-9-23(10-8-14)13-17-21-20(22-29-17)15-5-6-16(25-2)19(27-4)18(15)26-3/h5-6,14H,7-13H2,1-4H3
• InChIKey: SQZZWRKRUVEARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethoxy)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-(2-methoxyethoxy)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 4-(2-methoxyethoxy)-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: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.26134217
• LogD (pH = 7.4): 1.2370615
• Log P: 1.4542543
• 摩尔折射率: 118.8635 cm^3
• 极化性: 42.07955 Å^3
• 极化表面积: 88.31 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: 9
• 质子供体: 0
• Log P: 0.04
• LOG S: -1.47
• 极化表面积: 88.31 Å^2
• 可自由旋转的化学键: 6