ethyl 1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 731881
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: c1(c(n(c2c1cccc2)C)C)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1c(C)n(c2c1cccc2)C)C(=O)OCC
• InChI: InChI=1S/C22H32N2O3/c1-5-27-21(25)22(12-15-26-4)10-13-24(14-11-22)16-19-17(2)23(3)20-9-7-6-8-18(19)20/h6-9H,5,10-16H2,1-4H3
• InChIKey: PTKMTUSWXLJWAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(1,2-dimethylindol-3-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(1,2-dimethyl-1H-indol-3-yl)methyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 1.6363666
• Log P: 3.2194855
• 摩尔折射率: 109.4151 cm^3
• 极化性: 43.417202 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.031396188

Provided by Chembridge

• Log P: 3.75
• LOG S: -3.63
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0