4-(piperidin-1-ylmethyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 663942
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1c(onc1CNC(=O)c1ccc(CN2CCCCC2)cc1)c1sccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C20H22N4O2S/c25-19(21-13-18-22-20(26-23-18)17-5-4-12-27-17)16-8-6-15(7-9-16)14-24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13-14H2,(H,21,25)
• InChIKey: NCRBAMSWLXWJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(piperidin-1-ylmethyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: 4-(piperidin-1-ylmethyl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• 别名: 4-(1-piperidinylmethyl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.488932
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1873524
• LogD (pH = 7.4): 1.8633857
• Log P: 3.4213867
• 摩尔折射率: 117.4487 cm^3
• 极化性: 40.51185 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.45
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6