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

• ChemBase编号: 387126
• 分子式: C22H26N4O4
• 平均质量: 410.46624
• 单一同位素质量: 410.19540533
• SMILES: N1(C(=O)CCc2nnc(o2)CCc2c[nH]c3c2cccc3)C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)CCc1nnc(o1)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H26N4O4/c1-29-22(28)18-8-4-5-13-26(18)21(27)12-11-20-25-24-19(30-20)10-9-15-14-23-17-7-3-2-6-16(15)17/h2-3,6-7,14,18,23H,4-5,8-13H2,1H3
• InChIKey: VYASSZHMNFPYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate
• IUPAC传统名: methyl 1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)piperidine-2-carboxylate
• 别名: methyl 1-(3-{5-[2-(1H-indol-3-yl)ethyl]-1,3,4-oxadiazol-2-yl}propanoyl)-2-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): 1.7299575
• LogD (pH = 7.4): 1.7299576
• Log P: 1.7299576
• 摩尔折射率: 111.5243 cm^3
• 极化性: 43.42948 Å^3
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.83
• LOG S: -5.87
• 极化表面积: 101.32 Å^2
• 可自由旋转的化学键: 7