ethyl 1-(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzoyl)piperidine-4-carboxylate

• ChemBase编号: 574636
• 分子式: C24H34N2O6
• 平均质量: 446.53656
• 单一同位素质量: 446.24168682
• SMILES: C(=O)(N1CCC(C(=O)OCC)CC1)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)OCC
• InChI: InChI=1S/C24H34N2O6/c1-3-31-24(29)19-8-13-26(14-9-19)23(28)18-4-6-20(7-5-18)32-21-10-15-25(16-11-21)22(27)12-17-30-2/h4-7,19,21H,3,8-17H2,1-2H3
• InChIKey: ADNSQIWSRIUCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzoyl)piperidine-4-carboxylate
• 别名: ethyl 1-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0059711
• LogD (pH = 7.4): 1.0059713
• Log P: 1.0059713
• 摩尔折射率: 120.1677 cm^3
• 极化性: 46.402348 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.59
• LOG S: -4.76
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 6