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

• ChemBase编号: 842180
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: C1(CN(C(=O)c2oc(cc2)OC)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(o1)OC)CCc1ccccc1
• InChI: InChI=1S/C22H27NO5/c1-3-27-21(25)22(14-12-17-8-5-4-6-9-17)13-7-15-23(16-22)20(24)18-10-11-19(26-2)28-18/h4-6,8-11H,3,7,12-16H2,1-2H3
• InChIKey: NDWVXMYTZPQTSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5737803
• LogD (pH = 7.4): 3.5737803
• Log P: 3.5737803
• 摩尔折射率: 104.5808 cm^3
• 极化性: 40.620808 Å^3
• 极化表面积: 68.98 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: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -4.61
• 极化表面积: 68.98 Å^2
• 可自由旋转的化学键: 5