ethyl 1-[1-(ethoxycarbonyl)piperidin-4-yl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 861697
• 分子式: C19H34N2O5
• 平均质量: 370.48366
• 单一同位素质量: 370.2467722
• SMILES: N1(C(=O)OCC)CCC(N2CCC(C(=O)OCC)(CC2)CCOC)CC1
• Canonical SMILES: COCCC1(CCN(CC1)C1CCN(CC1)C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C19H34N2O5/c1-4-25-17(22)19(10-15-24-3)8-13-20(14-9-19)16-6-11-21(12-7-16)18(23)26-5-2/h16H,4-15H2,1-3H3
• InChIKey: YXIJZKRCGQTCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[1-(ethoxycarbonyl)piperidin-4-yl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[1-(ethoxycarbonyl)piperidin-4-yl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: diethyl 4-(2-methoxyethyl)-1,4'-bipiperidine-1',4-dicarboxylate

理论计算性质

JChem

• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7546376
• LogD (pH = 7.4): -0.02454244
• Log P: 1.2028126
• 摩尔折射率: 99.7641 cm^3
• 极化性: 39.189964 Å^3

Provided by Chembridge

• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.88