ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate

• ChemBase编号: 728181
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(CN(C(=O)NCC)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCNC(=O)N1CCCC(C1)(Cc1ccccc1)C(=O)OCC
• InChI: InChI=1S/C18H26N2O3/c1-3-19-17(22)20-12-8-11-18(14-20,16(21)23-4-2)13-15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,19,22)
• InChIKey: RLEFSKLYGSMVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(ethylamino)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.471429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5301092
• LogD (pH = 7.4): 2.5301094
• Log P: 2.5301094
• 摩尔折射率: 89.5239 cm^3
• 极化性: 34.809124 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.24
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3