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

• ChemBase编号: 591548
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C18H23N3O4/c1-2-23-18(22)14-8-10-21(11-9-14)12-17-19-16(20-25-17)13-24-15-6-4-3-5-7-15/h3-7,14H,2,8-13H2,1H3
• InChIKey: GDWGACBPMFCGGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7160349
• LogD (pH = 7.4): 2.3661544
• Log P: 2.3858118
• 摩尔折射率: 93.0299 cm^3
• 极化性: 35.71608 Å^3
• 极化表面积: 77.69 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: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.51
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6