ethyl 4-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)piperidine-1-carboxylate

• ChemBase编号: 618818
• 分子式: C19H35N3O4
• 平均质量: 369.4989
• 单一同位素质量: 369.26275662
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(CNC1CCN(C(=O)OCC)CC1)O
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C19H35N3O4/c1-5-26-17(24)21-11-7-15(8-12-21)20-13-19(25)9-6-10-22(16(19)23)14-18(2,3)4/h15,20,25H,5-14H2,1-4H3
• InChIKey: WAGBEKOQKXPVHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({[1-(2,2-dimethylpropyl)-3-hydroxy-2-oxo-3-piperidinyl]methyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.457718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3738506
• LogD (pH = 7.4): -1.1952876
• Log P: 0.7812276
• 摩尔折射率: 100.1737 cm^3
• 极化性: 39.55021 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.46
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5