ethyl 1-(1H-indol-2-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 847509
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C25H30N2O3/c1-2-29-24(28)25(14-17-30-22-9-4-3-5-10-22)12-15-27(16-13-25)19-21-18-20-8-6-7-11-23(20)26-21/h3-11,18,26H,2,12-17,19H2,1H3
• InChIKey: MSVUQKGBYPCEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indol-2-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-indol-2-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1H-indol-2-ylmethyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0041094
• LogD (pH = 7.4): 3.7596002
• Log P: 4.4072742
• 摩尔折射率: 118.7549 cm^3
• 极化性: 47.65287 Å^3
• 极化表面积: 54.56 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: 4
• 质子供体: 1
• Log P: 4.84
• LOG S: -5.21
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 7