ethyl 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 757392
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: c1(c(c(OC)ccc1)OC)CN1CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C25H33NO5/c1-4-30-24(27)25(15-18-31-21-10-6-5-7-11-21)13-16-26(17-14-25)19-20-9-8-12-22(28-2)23(20)29-3/h5-12H,4,13-19H2,1-3H3
• InChIKey: JGNZDNGRHHYTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2,3-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,3-dimethoxybenzyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9992131
• LogD (pH = 7.4): 3.6689706
• Log P: 4.0731688
• 摩尔折射率: 120.7173 cm^3
• 极化性: 47.452637 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -3.35
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7