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

• ChemBase编号: 841394
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: n1c(noc1CN1CCC(N2CCC(C(=O)OCC)CC2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H30N4O5/c1-2-29-23(28)16-5-11-27(12-6-16)18-7-9-26(10-8-18)14-21-24-22(25-32-21)17-3-4-19-20(13-17)31-15-30-19/h3-4,13,16,18H,2,5-12,14-15H2,1H3
• InChIKey: MVAFDTZIJRVZPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1784233
• LogD (pH = 7.4): 0.7984157
• Log P: 2.4622738
• 摩尔折射率: 129.0725 cm^3
• 极化性: 46.348778 Å^3
• 极化表面积: 90.16 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: 1.46
• LOG S: -2.09
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 5