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

• ChemBase编号: 589664
• 分子式: C24H28N2O6
• 平均质量: 440.48892
• 单一同位素质量: 440.19473663
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOc1ccccc1)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H28N2O6/c1-2-29-22(27)24(12-15-30-19-6-4-3-5-7-19)10-13-26(14-11-24)23(28)25-18-8-9-20-21(16-18)32-17-31-20/h3-9,16H,2,10-15,17H2,1H3,(H,25,28)
• InChIKey: FXIOOINTCDVBLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.485774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4218647
• LogD (pH = 7.4): 3.4218645
• Log P: 3.421865
• 摩尔折射率: 118.3482 cm^3
• 极化性: 45.724167 Å^3
• 极化表面积: 86.33 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: 6
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.05
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6