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

• ChemBase编号: 571962
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2c[nH]c3c2cccc3)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H28N4O4/c1-2-30-23(29)17-6-5-13-27(15-17)22(28)12-11-21-26-25-20(31-21)10-9-16-14-24-19-8-4-3-7-18(16)19/h3-4,7-8,14,17,24H,2,5-6,9-13,15H2,1H3
• InChIKey: SPMBPPVWKXGQEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.13493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7754776
• LogD (pH = 7.4): 1.7754779
• Log P: 1.7754779
• 摩尔折射率: 116.5289 cm^3
• 极化性: 45.267517 Å^3
• 极化表面积: 101.32 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: 6
• 质子供体: 1
• Log P: 0.91
• LOG S: -5.96
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7