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

• ChemBase编号: 829735
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2ccc(cc2)OC)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)CCc1nnc(o1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H29N3O5/c1-3-29-22(27)18-6-4-5-15-25(18)21(26)14-13-20-24-23-19(30-20)12-9-16-7-10-17(28-2)11-8-16/h7-8,10-11,18H,3-6,9,12-15H2,1-2H3
• InChIKey: OQAVXYOBJZIRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-(3-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate
• 别名: ethyl 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): 1.8303322
• LogD (pH = 7.4): 1.8303323
• Log P: 1.8303323
• 摩尔折射率: 111.6496 cm^3
• 极化性: 42.633595 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: 1.29
• LOG S: -4.93
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 7