ethyl 1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxylate

• ChemBase编号: 671805
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: N1(C(=O)c2cc(OC3CCN(CC(C)(C)C)CC3)ccc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C25H38N2O4/c1-5-30-24(29)20-9-7-13-27(17-20)23(28)19-8-6-10-22(16-19)31-21-11-14-26(15-12-21)18-25(2,3)4/h6,8,10,16,20-21H,5,7,9,11-15,17-18H2,1-4H3
• InChIKey: GCJAFVRBFCSBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzoyl)piperidine-3-carboxylate
• 别名: ethyl 1-(3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}benzoyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19238341
• LogD (pH = 7.4): 1.6616007
• Log P: 3.4943972
• 摩尔折射率: 122.732 cm^3
• 极化性: 47.818512 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 4.13
• LOG S: -5.07
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6