ethyl 1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 845648
• 分子式: C25H33NO5
• 平均质量: 427.53322
• 单一同位素质量: 427.23587316
• SMILES: c1(CN2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)c(ccc(c1)OC)OC
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C25H33NO5/c1-4-30-24(27)25(14-17-31-21-8-6-5-7-9-21)12-15-26(16-13-25)19-20-18-22(28-2)10-11-23(20)29-3/h5-11,18H,4,12-17,19H2,1-3H3
• InChIKey: MLUXVLCNFWSIJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2,5-dimethoxyphenyl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(2,5-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): 2.0309322
• LogD (pH = 7.4): 3.688758
• Log P: 4.0731688
• 摩尔折射率: 120.7173 cm^3
• 极化性: 47.450184 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: 4.86
• LOG S: -3.51
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7