ethyl 4-(2-methoxyethyl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylate

• ChemBase编号: 830512
• 分子式: C20H33NO4
• 平均质量: 351.48032
• 单一同位素质量: 351.24095854
• SMILES: c1(oc(cc1)C)C(CCN1CCC(C(=O)OCC)(CC1)CCOC)C
• Canonical SMILES: COCCC1(CCN(CC1)CCC(c1ccc(o1)C)C)C(=O)OCC
• InChI: InChI=1S/C20H33NO4/c1-5-24-19(22)20(11-15-23-4)9-13-21(14-10-20)12-8-16(2)18-7-6-17(3)25-18/h6-7,16H,5,8-15H2,1-4H3
• InChIKey: QTEFBZJUAJRWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(2-methoxyethyl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(2-methoxyethyl)-1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxylate
• 别名: ethyl 4-(2-methoxyethyl)-1-[3-(5-methyl-2-furyl)butyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0447076
• LogD (pH = 7.4): 1.6893646
• Log P: 2.8995893
• 摩尔折射率: 99.8044 cm^3
• 极化性: 38.762924 Å^3
• 极化表面积: 51.91 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: 3.44
• LOG S: -3.4
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 7