2-(thiophen-2-yl)-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 6083
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: c1ccsc1CC(=O)N1CCC(CC1)c1nc(no1)c1cccs1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1cccs1)Cc1cccs1
• InChI: InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2
• InChIKey: SJEVDMFUHCVNPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(thiophen-2-yl)-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(thiophen-2-yl)-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone
• 别名: 1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine

登记号

• PubChem SID: 99444942; 160969508
• PubChem CID: 1453694

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.451087
• LogD (pH = 7.4): 3.451087
• Log P: 3.451087
• 摩尔折射率: 105.0251 cm^3
• 极化性: 36.05509 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.58
• LOG S: -3.64
• 溶解度: 8.25e-02 g/l

详细说明

DrugBank - DB08471

Drug information: experimental