2-(1-methylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 689976
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: C(C(F)(F)F)(NC(=O)CC1CCN(CC1)C)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)CC(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C15H20F3N3O/c1-21-8-5-11(6-9-21)10-13(22)20-14(15(16,17)18)12-4-2-3-7-19-12/h2-4,7,11,14H,5-6,8-10H2,1H3,(H,20,22)
• InChIKey: SMFAIDJWAOYQCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-methylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-(1-methylpiperidin-4-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.470829
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4536517
• LogD (pH = 7.4): 0.2310506
• Log P: 1.2347672
• 摩尔折射率: 76.7929 cm^3
• 极化性: 29.115978 Å^3
• 极化表面积: 45.23 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: 1.39
• LOG S: -1.39
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5