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

• ChemBase编号: 737320
• 分子式: C22H25N3O5S
• 平均质量: 443.516
• 单一同位素质量: 443.15149192
• SMILES: c1(nc(on1)CN1CC(C(=O)c2sccc2)CCC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C22H25N3O5S/c1-27-16-9-8-15(20(28-2)21(16)29-3)22-23-18(30-24-22)13-25-10-4-6-14(12-25)19(26)17-7-5-11-31-17/h5,7-9,11,14H,4,6,10,12-13H2,1-3H3
• InChIKey: XYPPFHNFSCECST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(thiophene-2-carbonyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 3-(thiophene-2-carbonyl)-1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 2-thienyl(1-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-3-piperidinyl)methanone

理论计算性质

JChem

• Acid pKa: 15.350856
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.4549332
• LogD (pH = 7.4): 3.3642077
• Log P: 3.4055846
• 摩尔折射率: 128.2794 cm^3
• 极化性: 45.323902 Å^3
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.91
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 5