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

• ChemBase编号: 383871
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2ccc(cc2)OC)C(C(=O)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)CCc1nnc(o1)CCC(=O)N1CCCCC1C(=O)OC
• InChI: InChI=1S/C21H27N3O5/c1-27-16-9-6-15(7-10-16)8-11-18-22-23-19(29-18)12-13-20(25)24-14-4-3-5-17(24)21(26)28-2/h6-7,9-10,17H,3-5,8,11-14H2,1-2H3
• InChIKey: RVJAKGREUGZYKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4735241
• LogD (pH = 7.4): 1.4735242
• Log P: 1.4735242
• 摩尔折射率: 106.901 cm^3
• 极化性: 40.801384 Å^3
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.76
• LOG S: -4.28
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 7