ethyl 1-(1H-indole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 597956
• 分子式: C26H30N2O3
• 平均质量: 418.528
• 单一同位素质量: 418.22564283
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1)c1cc2c([nH]cc2)cc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C26H30N2O3/c1-2-31-25(30)26(13-6-9-20-7-4-3-5-8-20)14-17-28(18-15-26)24(29)22-10-11-23-21(19-22)12-16-27-23/h3-5,7-8,10-12,16,19,27H,2,6,9,13-15,17-18H2,1H3
• InChIKey: LKYVTLVYLYZLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-indole-5-carbonyl)-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1H-indol-5-ylcarbonyl)-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -7.21

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.916976
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.969337
• LogD (pH = 7.4): 4.969337
• Log P: 4.969337
• 摩尔折射率: 122.3149 cm^3
• 极化性: 48.191647 Å^3
• 极化表面积: 62.4 Å^2