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

• ChemBase编号: 339572
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(nc(on1)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1)c1nccnc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C20H28N6O3/c1-2-28-20(27)15-4-3-9-26(13-15)16-5-10-25(11-6-16)14-18-23-19(24-29-18)17-12-21-7-8-22-17/h7-8,12,15-16H,2-6,9-11,13-14H2,1H3
• InChIKey: FLACYSBFCXWTPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.9260263
• LogD (pH = 7.4): -1.190417
• Log P: 0.84069365
• 摩尔折射率: 118.4658 cm^3
• 极化性: 42.109352 Å^3
• 极化表面积: 97.48 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: 9
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5