2-(1-ethylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 572002
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: C(C(NC(=O)CC1CCN(CC1)CC)c1cnccc1)(F)(F)F
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H22F3N3O/c1-2-22-8-5-12(6-9-22)10-14(23)21-15(16(17,18)19)13-4-3-7-20-11-13/h3-4,7,11-12,15H,2,5-6,8-10H2,1H3,(H,21,23)
• InChIKey: ZZMZYISBELWYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.694764
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5326844
• LogD (pH = 7.4): 0.09834117
• Log P: 1.2883221
• 摩尔折射率: 81.9886 cm^3
• 极化性: 30.932903 Å^3
• 极化表面积: 45.23 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: 1.92
• LOG S: -1.94
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6