N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 645401
• 分子式: C16H19F3N2O3
• 平均质量: 344.3288696
• 单一同位素质量: 344.13477714
• SMILES: N1(C(=O)CCCC1)CC(=O)NCC(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: O=C(CN1CCCCC1=O)NCC(c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C16H19F3N2O3/c17-16(18,19)12-6-4-11(5-7-12)13(22)9-20-14(23)10-21-8-2-1-3-15(21)24/h4-7,13,22H,1-3,8-10H2,(H,20,23)
• InChIKey: LYLVHLSGIGZLBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.52755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.95533884
• LogD (pH = 7.4): 0.95533854
• Log P: 0.95533884
• 摩尔折射率: 81.1079 cm^3
• 极化性: 30.424889 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.44
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6