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

• ChemBase编号: 501425
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: n1c(noc1CN1CC(C(=O)OCC)CCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H23N3O5/c1-3-26-19(24)15-5-4-10-22(11-15)12-16-20-17(21-27-16)13-6-8-14(9-7-13)18(23)25-2/h6-9,15H,3-5,10-12H2,1-2H3
• InChIKey: TVHREBFKMLRXSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3830513
• LogD (pH = 7.4): 2.7818346
• Log P: 2.942421
• 摩尔折射率: 109.7258 cm^3
• 极化性: 38.31324 Å^3
• 极化表面积: 94.76 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: 2.77
• LOG S: -3.18
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 5