ethyl 4-(2-methoxyethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 571635
• 分子式: C21H33NO6
• 平均质量: 395.48982
• 单一同位素质量: 395.23078778
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1CCC(C(=O)OCC)(CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1cc(OC)c(cc1OC)OC)C(=O)OCC
• InChI: InChI=1S/C21H33NO6/c1-6-28-20(23)21(9-12-24-2)7-10-22(11-8-21)15-16-13-18(26-4)19(27-5)14-17(16)25-3/h13-14H,6-12,15H2,1-5H3
• InChIKey: XWMWAMCAWYELKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-(2,4,5-trimethoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4169162
• LogD (pH = 7.4): 1.9663975
• Log P: 2.2244723
• 摩尔折射率: 107.6718 cm^3
• 极化性: 42.25347 Å^3
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -1.84
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 5