tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

• ChemBase编号: 6081
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: CC(C)(C)OC(=O)N1CCC(CC1)c1nc(no1)c1cccs1
• Canonical SMILES: O=C(N1CCC(CC1)c1onc(n1)c1cccs1)OC(C)(C)C
• InChI: InChI=1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3
• InChIKey: METBQPRXNZHZMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• IUPAC传统名: tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
• 别名: tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate

登记号

• PubChem SID: 99444940; 160969506
• PubChem CID: 18690028

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2563963
• LogD (pH = 7.4): 3.2563963
• Log P: 3.2563963
• 摩尔折射率: 98.8425 cm^3
• 极化性: 34.03008 Å^3
• 极化表面积: 68.46 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: 3.77
• LOG S: -3.69
• 溶解度: 6.87e-02 g/l

详细说明

DrugBank - DB08469

Drug information: experimental