1-(2-methoxyacetyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 636183
• 分子式: C16H20F3N3O3
• 平均质量: 359.3435096
• 单一同位素质量: 359.14567618
• SMILES: N(C(=O)C1CCN(C(=O)COC)CC1)C(C(F)(F)F)c1cnccc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H20F3N3O3/c1-25-10-13(23)22-7-4-11(5-8-22)15(24)21-14(16(17,18)19)12-3-2-6-20-9-12/h2-3,6,9,11,14H,4-5,7-8,10H2,1H3,(H,21,24)
• InChIKey: UPGLCOCYQVFLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.27976
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19331448
• LogD (pH = 7.4): 0.24855866
• Log P: 0.25445035
• 摩尔折射率: 83.3895 cm^3
• 极化性: 31.50311 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -0.83
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6