ethyl 3-[(2,4-difluorophenyl)methyl]-1-(ethylcarbamoyl)piperidine-3-carboxylate

• ChemBase编号: 434940
• 分子式: C18H24F2N2O3
• 平均质量: 354.3915664
• 单一同位素质量: 354.17549908
• SMILES: C1(CN(C(=O)NCC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCNC(=O)N1CCCC(C1)(Cc1ccc(cc1F)F)C(=O)OCC
• InChI: InChI=1S/C18H24F2N2O3/c1-3-21-17(24)22-9-5-8-18(12-22,16(23)25-4-2)11-13-6-7-14(19)10-15(13)20/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: ZAWAMRPUYWIAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(ethylcarbamoyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(ethylcarbamoyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(ethylamino)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.982185
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.815513
• LogD (pH = 7.4): 2.8155131
• Log P: 2.8155131
• 摩尔折射率: 89.9567 cm^3
• 极化性: 34.24806 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: 3.97
• LOG S: -4.66
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3