N-(1-benzyl-4-cyanopiperidin-4-yl)-2,2,2-trifluoroacetamide; trifluoroacetic acid

• ChemBase编号: 247740
• 分子式: C17H17F6N3O3
• 平均质量: 425.3255992
• 单一同位素质量: 425.11741074
• SMILES: C(C(=O)NC1(C#N)CCN(Cc2ccccc2)CC1)(F)(F)F.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.N#CC1(CCN(CC1)Cc1ccccc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O.C2HF3O2/c16-15(17,18)13(22)20-14(11-19)6-8-21(9-7-14)10-12-4-2-1-3-5-12;3-2(4,5)1(6)7/h1-5H,6-10H2,(H,20,22);(H,6,7)
• InChIKey: CBNPKIBJMTWOSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzyl-4-cyanopiperidin-4-yl)-2,2,2-trifluoroacetamide; trifluoroacetic acid
• IUPAC传统名: N-(1-benzyl-4-cyanopiperidin-4-yl)-2,2,2-trifluoroacetamide; trifluoroacetic acid
• 别名: N-(1-benzyl-4-cyanopiperidin-4-yl)-2,2,2-trifluoroacetamide; trifluoroacetic acid

登记号

• PubChem SID: 164303650
• PubChem CID: 71758296

理论计算性质

• Acid pKa: 1.2631137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49939597
• LogD (pH = 7.4): 0.6342784
• Log P: 0.4975141
• 摩尔折射率: 75.5402 cm^3
• 极化性: 28.046343 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 208 - 210°C
• 疏水性(logP): 1.434

产品相关信息

• 纯度: 95%