ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 334735
• 分子式: C20H26F2N2O5
• 平均质量: 412.4276464
• 单一同位素质量: 412.18097838
• SMILES: C1(CN(C(=O)NCC(=O)OCC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCC(=O)OCC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H26F2N2O5/c1-3-28-17(25)12-23-19(27)24-9-5-8-20(13-24,18(26)29-4-2)11-14-6-7-15(21)10-16(14)22/h6-7,10H,3-5,8-9,11-13H2,1-2H3,(H,23,27)
• InChIKey: IYJAMQGDZZKABQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-{[(2-ethoxy-2-oxoethyl)amino]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.552226
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4393904
• LogD (pH = 7.4): 2.4393904
• Log P: 2.4393907
• 摩尔折射率: 100.8104 cm^3
• 极化性: 38.786118 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.51
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5