ethyl 4-[3-(4-tert-butylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 461328
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: N1(C(=O)OCC)CCC(N2CC(C(=O)c3ccc(C(C)(C)C)cc3)CCC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H36N2O3/c1-5-29-23(28)25-15-12-21(13-16-25)26-14-6-7-19(17-26)22(27)18-8-10-20(11-9-18)24(2,3)4/h8-11,19,21H,5-7,12-17H2,1-4H3
• InChIKey: SZUBPVXREJAAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4-tert-butylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4-tert-butylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(4-tert-butylbenzoyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 16.599834
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0634218
• LogD (pH = 7.4): 2.8126414
• Log P: 3.9482825
• 摩尔折射率: 116.7935 cm^3
• 极化性: 45.41847 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.97
• LOG S: -6.34
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4