ethyl 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 771792
• 分子式: C22H33NO5
• 平均质量: 391.50112
• 单一同位素质量: 391.23587316
• SMILES: C1(C(=O)OCC)(CCN(CC(Cc2cc3c(OCO3)cc2)C)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)CC(Cc1ccc2c(c1)OCO2)C)C(=O)OCC
• InChI: InChI=1S/C22H33NO5/c1-4-26-21(24)22(9-12-25-3)7-10-23(11-8-22)15-17(2)13-18-5-6-19-20(14-18)28-16-27-19/h5-6,14,17H,4,7-13,15-16H2,1-3H3
• InChIKey: SJJSQKIULBTVIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21161109
• LogD (pH = 7.4): 1.798987
• Log P: 3.4189222
• 摩尔折射率: 107.8767 cm^3
• 极化性: 42.599834 Å^3
• 极化表面积: 57.23 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: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.21
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7