ethyl 1-(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzoyl)piperidine-4-carboxylate

• ChemBase编号: 795166
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: C(=O)(N1CCC(C(=O)OCC)CC1)c1ccc(OC2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)COC
• InChI: InChI=1S/C23H32N2O6/c1-3-30-23(28)18-8-12-25(13-9-18)22(27)17-4-6-19(7-5-17)31-20-10-14-24(15-11-20)21(26)16-29-2/h4-7,18,20H,3,8-16H2,1-2H3
• InChIKey: PIOSJAYDPZUQGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}benzoyl)piperidine-4-carboxylate
• 别名: ethyl 1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7689584
• LogD (pH = 7.4): 0.76895857
• Log P: 0.76895857
• 摩尔折射率: 115.4683 cm^3
• 极化性: 44.569077 Å^3
• 极化表面积: 85.38 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: 0
• Log P: 0.39
• LOG S: -4.1
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 5