ethyl 1-ethyl-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 419771
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C1(C(=O)OCC)(CN(CCC1)CC)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)CC)CCOc1ccccc1
• InChI: InChI=1S/C18H27NO3/c1-3-19-13-8-11-18(15-19,17(20)21-4-2)12-14-22-16-9-6-5-7-10-16/h5-7,9-10H,3-4,8,11-15H2,1-2H3
• InChIKey: JPPMCWRILYSJPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-ethyl-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.081374794
• LogD (pH = 7.4): 1.4503133
• Log P: 3.1767535
• 摩尔折射率: 87.7729 cm^3
• 极化性: 34.666256 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -2.4
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5