5-methyl-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 442938
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(nc(on1)CN1CCC(c2nc3c([nH]2)ccc(c3)C)CC1)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C20H21N5OS/c1-13-4-5-15-16(11-13)22-19(21-15)14-6-8-25(9-7-14)12-18-23-20(24-26-18)17-3-2-10-27-17/h2-5,10-11,14H,6-9,12H2,1H3,(H,21,22)
• InChIKey: FPDBLMDSWDWOKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-methyl-2-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 5-methyl-2-(1-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.652433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4758319
• LogD (pH = 7.4): 3.816295
• Log P: 4.139313
• 摩尔折射率: 117.0334 cm^3
• 极化性: 41.82875 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.15
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4