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

• ChemBase编号: 316315
• 分子式: C21H30N4O4S
• 平均质量: 434.5523
• 单一同位素质量: 434.19877646
• SMILES: c1(nc(on1)CN1CCC(N2CCSCC2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H30N4O4S/c1-26-17-5-4-16(19(27-2)20(17)28-3)21-22-18(29-23-21)14-24-8-6-15(7-9-24)25-10-12-30-13-11-25/h4-5,15H,6-14H2,1-3H3
• InChIKey: ZLZTXFRYBNDIRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.5890895
• LogD (pH = 7.4): 0.3404326
• Log P: 2.0048068
• 摩尔折射率: 130.1557 cm^3
• 极化性: 46.359898 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.97
• LOG S: -1.69
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 4