2-acetamido-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide

• ChemBase编号: 714273
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: N1(Cc2c(F)cccc2)CC(N(C(=O)CNC(=O)C)C)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C17H24FN3O2/c1-13(22)19-10-17(23)20(2)15-7-5-9-21(12-15)11-14-6-3-4-8-16(14)18/h3-4,6,8,15H,5,7,9-12H2,1-2H3,(H,19,22)
• InChIKey: VJJQUWONHPGKSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• IUPAC传统名: 2-acetamido-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methylacetamide
• 别名: N~2~-acetyl-N~1~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~1~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 12.738669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2830279
• LogD (pH = 7.4): 0.3347057
• Log P: 0.6631647
• 摩尔折射率: 87.1221 cm^3
• 极化性: 33.476124 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -0.9
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5