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

• ChemBase编号: 594247
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: n1c(noc1CN1CCC(N2CCC(C(=O)OCC)CC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C23H32N4O4/c1-3-30-23(28)18-8-14-27(15-9-18)19-10-12-26(13-11-19)16-21-24-22(25-31-21)17-4-6-20(29-2)7-5-17/h4-7,18-19H,3,8-16H2,1-2H3
• InChIKey: SDXDDKOSRIZUQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0728861
• LogD (pH = 7.4): 0.91423595
• Log P: 2.579091
• 摩尔折射率: 129.7688 cm^3
• 极化性: 46.377396 Å^3
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.6
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5