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

• ChemBase编号: 325785
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: n1c(onc1CCc1ccccc1)CN1CCC(N2CC(C(=O)OCC)CCC2)CC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C24H34N4O3/c1-2-30-24(29)20-9-6-14-28(17-20)21-12-15-27(16-13-21)18-23-25-22(26-31-23)11-10-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3
• InChIKey: QIDFTYJJAZXDMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)piperidine-3-carboxylate
• 别名: ethyl 1'-{[3-(2-phenylethyl)-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): -0.32442823
• LogD (pH = 7.4): 1.2704109
• Log P: 3.3041317
• 摩尔折射率: 121.6878 cm^3
• 极化性: 46.701397 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.56
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7