1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase编号: 349188
• 分子式: C16H18F4N2O2
• 平均质量: 346.3199328
• 单一同位素质量: 346.13044071
• SMILES: N1(C(=O)CCC(C(=O)NCC(F)(F)F)C1)CCc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1cccc(c1)F)NCC(F)(F)F
• InChI: InChI=1S/C16H18F4N2O2/c17-13-3-1-2-11(8-13)6-7-22-9-12(4-5-14(22)23)15(24)21-10-16(18,19)20/h1-3,8,12H,4-7,9-10H2,(H,21,24)
• InChIKey: OTMHRKAVWTVZIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-(2,2,2-trifluoroethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.337751
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9948974
• LogD (pH = 7.4): 1.990541
• Log P: 1.9949534
• 摩尔折射率: 79.5945 cm^3
• 极化性: 29.572943 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.78
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5