ethyl 1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate

• ChemBase编号: 584877
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: c1(nc(on1)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1)c1sccc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C20H28N4O3S/c1-2-26-20(25)15-5-3-9-24(13-15)16-7-10-23(11-8-16)14-18-21-19(22-27-18)17-6-4-12-28-17/h4,6,12,15-16H,2-3,5,7-11,13-14H2,1H3
• InChIKey: ROWITTYJQSSIAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 1'-{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1357927
• LogD (pH = 7.4): 0.5301991
• Log P: 2.5607455
• 摩尔折射率: 120.0415 cm^3
• 极化性: 42.556824 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.75
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5