N-[(2-fluorophenyl)methyl]-2-[2-(2-methoxyethyl)piperidin-1-yl]acetamide

• ChemBase编号: 443760
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: N1(CC(=O)NCc2c(F)cccc2)C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1CC(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H25FN2O2/c1-22-11-9-15-7-4-5-10-20(15)13-17(21)19-12-14-6-2-3-8-16(14)18/h2-3,6,8,15H,4-5,7,9-13H2,1H3,(H,19,21)
• InChIKey: LONGAEVXTSBKER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-[2-(2-methoxyethyl)piperidin-1-yl]acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[2-(2-methoxyethyl)piperidin-1-yl]acetamide
• 别名: N-(2-fluorobenzyl)-2-[2-(2-methoxyethyl)piperidin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.824017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6020392
• LogD (pH = 7.4): 1.163234
• Log P: 1.8751787
• 摩尔折射率: 85.3417 cm^3
• 极化性: 32.942272 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.86
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7