ethyl 1-(5-methoxyfuran-2-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate

• ChemBase编号: 404829
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: N1(C(=O)c2oc(cc2)OC)CC(C(=O)OCC)(CCOc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(o1)OC)CCOc1ccccc1
• InChI: InChI=1S/C22H27NO6/c1-3-27-21(25)22(13-15-28-17-8-5-4-6-9-17)12-7-14-23(16-22)20(24)18-10-11-19(26-2)29-18/h4-6,8-11H,3,7,12-16H2,1-2H3
• InChIKey: XCKNZKQVHIHCCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-methoxyfuran-2-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(5-methoxyfuran-2-carbonyl)-3-(2-phenoxyethyl)piperidine-3-carboxylate
• 别名: ethyl 1-(5-methoxy-2-furoyl)-3-(2-phenoxyethyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8928807
• LogD (pH = 7.4): 2.8928807
• Log P: 2.8928807
• 摩尔折射率: 106.0734 cm^3
• 极化性: 41.32509 Å^3
• 极化表面积: 78.21 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: 6
• 质子供体: 0
• Log P: 3.86
• LOG S: -4.09
• 极化表面积: 78.21 Å^2
• 可自由旋转的化学键: 6