N-{1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidin-4-yl}acetamide

• ChemBase编号: 573762
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)(N1CCC(NC(=O)C)CC1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)NC(=O)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H24FN3O2/c1-12(22)19-15-8-10-21(11-9-15)17(23)16(20(2)3)13-4-6-14(18)7-5-13/h4-7,15-16H,8-11H2,1-3H3,(H,19,22)
• InChIKey: QDBKHVUQTPONEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperidin-4-yl}acetamide
• 别名: N-{1-[2-(dimethylamino)-2-(4-fluorophenyl)acetyl]-4-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.609175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1495681
• LogD (pH = 7.4): 0.25415504
• Log P: 0.41771802
• 摩尔折射率: 87.0882 cm^3
• 极化性: 33.474556 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.43
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4