2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(propan-2-yloxy)ethyl]acetamide

• ChemBase编号: 766498
• 分子式: C19H26F3N3O3
• 平均质量: 401.4232496
• 单一同位素质量: 401.19262637
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCOC(C)C
• InChI: InChI=1S/C19H26F3N3O3/c1-13(2)28-9-7-23-17(26)11-16-18(27)24-6-8-25(16)12-14-4-3-5-15(10-14)19(20,21)22/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: JJBYQZKLCOJHLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-[2-(propan-2-yloxy)ethyl]acetamide
• IUPAC传统名: N-(2-isopropoxyethyl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-(2-isopropoxyethyl)-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.499446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3348583
• LogD (pH = 7.4): 1.5814888
• Log P: 1.5857761
• 摩尔折射率: 98.868 cm^3
• 极化性: 37.460552 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -2.62
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7