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

• ChemBase编号: 411518
• 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)CCc2cc(OC)ccc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H29N3O5/c1-3-29-22(27)17-7-5-13-25(15-17)21(26)12-11-20-24-23-19(30-20)10-9-16-6-4-8-18(14-16)28-2/h4,6,8,14,17H,3,5,7,9-13,15H2,1-2H3
• InChIKey: UWUCJGNHSOXIMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5190444
• LogD (pH = 7.4): 1.5190446
• Log P: 1.5190446
• 摩尔折射率: 111.9056 cm^3
• 极化性: 42.63421 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: 0.83
• LOG S: -4.44
• 极化表面积: 94.76 Å^2
• 可自由旋转的化学键: 7