ethyl 1-(benzylcarbamoyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 441726
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)NCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H30N2O4/c1-2-29-22(27)24(15-18-30-21-11-7-4-8-12-21)13-16-26(17-14-24)23(28)25-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3,(H,25,28)
• InChIKey: ZAOQUXZAJIWBAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(benzylcarbamoyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(benzylcarbamoyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(benzylamino)carbonyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.952974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.505536
• LogD (pH = 7.4): 3.505536
• Log P: 3.505536
• 摩尔折射率: 115.6355 cm^3
• 极化性: 45.076794 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.83
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7