ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate

• ChemBase编号: 418664
• 分子式: C18H24FNO4
• 平均质量: 337.3858632
• 单一同位素质量: 337.16893647
• SMILES: C1(CN(C(=O)COC)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)(Cc1ccccc1F)C(=O)OCC
• InChI: InChI=1S/C18H24FNO4/c1-3-24-17(22)18(11-14-7-4-5-8-15(14)19)9-6-10-20(13-18)16(21)12-23-2/h4-5,7-8H,3,6,9-13H2,1-2H3
• InChIKey: PHLNMLQPIYMMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-(methoxyacetyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.826967
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2517512
• LogD (pH = 7.4): 2.2517512
• Log P: 2.2517512
• 摩尔折射率: 87.8717 cm^3
• 极化性: 34.078823 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -1.8
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4