ethyl 1-(1H-indol-3-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 636164
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: c1(c[nH]c2c1cccc2)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H30N2O3/c1-2-29-24(28)25(14-17-30-21-8-4-3-5-9-21)12-15-27(16-13-25)19-20-18-26-23-11-7-6-10-22(20)23/h3-11,18,26H,2,12-17,19H2,1H3
• InChIKey: HWGBMOIPYAUAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indol-3-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-indol-3-ylmethyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1H-indol-3-ylmethyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.973127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4638081
• LogD (pH = 7.4): 3.1699479
• Log P: 4.487273
• 摩尔折射率: 118.8774 cm^3
• 极化性: 47.652695 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: -4.93
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 7