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

• ChemBase编号: 428636
• 分子式: C17H24F3N3O
• 平均质量: 343.3871696
• 单一同位素质量: 343.18714706
• SMILES: C(C(NC(=O)CC1CCN(CC1)CCC)c1cnccc1)(F)(F)F
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H24F3N3O/c1-2-8-23-9-5-13(6-10-23)11-15(24)22-16(17(18,19)20)14-4-3-7-21-12-14/h3-4,7,12-13,16H,2,5-6,8-11H2,1H3,(H,22,24)
• InChIKey: DQAKBOGSPQCKHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.046948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.125829
• LogD (pH = 7.4): 0.34062597
• Log P: 1.6470689
• 摩尔折射率: 86.5126 cm^3
• 极化性: 32.753445 Å^3
• 极化表面积: 45.23 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: 2.45
• LOG S: -2.5
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7