2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 734527
• 分子式: C16H18ClF3N2O3
• 平均质量: 378.7739296
• 单一同位素质量: 378.09580479
• SMILES: c1(C(=O)NCC(F)(F)F)c(OC2CCN(C(=O)C)CC2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC(F)(F)F)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H18ClF3N2O3/c1-10(23)22-6-4-12(5-7-22)25-14-3-2-11(17)8-13(14)15(24)21-9-16(18,19)20/h2-3,8,12H,4-7,9H2,1H3,(H,21,24)
• InChIKey: GKPJKJMHBJKEAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 2-[(1-acetylpiperidin-4-yl)oxy]-5-chloro-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.579956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7027322
• LogD (pH = 7.4): 1.7027321
• Log P: 1.7027323
• 摩尔折射率: 86.4735 cm^3
• 极化性: 32.27288 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5