N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 558030
• 分子式: C17H23FN2O3
• 平均质量: 322.3745232
• 单一同位素质量: 322.16927083
• SMILES: N1(C(=O)CCCC1)CC(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)CN1CCCCC1=O)C
• InChI: InChI=1S/C17H23FN2O3/c1-3-23-15-8-7-13(10-14(15)18)12(2)19-16(21)11-20-9-5-4-6-17(20)22/h7-8,10,12H,3-6,9,11H2,1-2H3,(H,19,21)
• InChIKey: DSBVUKQQPXQLCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.507945
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.466239
• LogD (pH = 7.4): 1.4662386
• Log P: 1.466239
• 摩尔折射率: 85.0187 cm^3
• 极化性: 32.654724 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: 1.72
• LOG S: -3.02
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6