3-[(4-methoxypiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 729626
• 分子式: C15H19F3N2O4S
• 平均质量: 380.3825696
• 单一同位素质量: 380.10176276
• SMILES: S(=O)(=O)(N1CCC(CC1)OC)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: COC1CCN(CC1)S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O4S/c1-24-12-5-7-20(8-6-12)25(22,23)13-4-2-3-11(9-13)14(21)19-10-15(16,17)18/h2-4,9,12H,5-8,10H2,1H3,(H,19,21)
• InChIKey: AFYIHNIZYIBYIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxypiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-(4-methoxypiperidin-1-ylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-[(4-methoxypiperidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.886783
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0172273
• LogD (pH = 7.4): 1.0172273
• Log P: 1.0172274
• 摩尔折射率: 85.91 cm^3
• 极化性: 32.64731 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.72
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5