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

• ChemBase编号: 790058
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cc2c([nH]1)cccc2)C(=O)OCC
• InChI: InChI=1S/C20H28N2O3/c1-3-25-19(23)20(10-13-24-2)8-11-22(12-9-20)15-17-14-16-6-4-5-7-18(16)21-17/h4-7,14,21H,3,8-13,15H2,1-2H3
• InChIKey: HBVQAPWBTPGDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1H-indol-2-ylmethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(1H-indol-2-ylmethyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(1H-indol-2-ylmethyl)-4-(2-methoxyethyl)-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): 0.31308413
• LogD (pH = 7.4): 2.068575
• Log P: 2.7162492
• 摩尔折射率: 99.2462 cm^3
• 极化性: 39.89122 Å^3
• 极化表面积: 54.56 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.57
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5