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

• ChemBase编号: 594146
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: N1(C(=O)COc2ccccc2)CCC(C(=O)OCC)(CC1)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C24H29NO5/c1-2-28-23(27)24(15-18-29-20-9-5-3-6-10-20)13-16-25(17-14-24)22(26)19-30-21-11-7-4-8-12-21/h3-12H,2,13-19H2,1H3
• InChIKey: CEHAPTSJFYFYDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-phenoxyacetyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(2-phenoxyacetyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-(phenoxyacetyl)-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.586067
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.407836
• LogD (pH = 7.4): 3.407836
• Log P: 3.407836
• 摩尔折射率: 113.4116 cm^3
• 极化性: 44.62351 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.85
• LOG S: -3.79
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8