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

• ChemBase编号: 372342
• 分子式: C22H29N3O6
• 平均质量: 431.48216
• 单一同位素质量: 431.20563566
• SMILES: n1nc(oc1Cc1c(ccc(c1)OC)OC)CCC(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C22H29N3O6/c1-4-30-22(27)15-6-5-11-25(14-15)21(26)10-9-19-23-24-20(31-19)13-16-12-17(28-2)7-8-18(16)29-3/h7-8,12,15H,4-6,9-11,13-14H2,1-3H3
• InChIKey: VDCMSKXOLFFVKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.91680455
• LogD (pH = 7.4): 0.9168047
• Log P: 0.9168047
• 摩尔折射率: 113.7678 cm^3
• 极化性: 43.41719 Å^3
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.55
• LOG S: -3.93
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 6