2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase编号: 565234
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(C(F)(F)F)cc1)C(C)C
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C18H24F3N3O2/c1-12(2)24-10-9-23-17(26)15(24)11-16(25)22-8-7-13-3-5-14(6-4-13)18(19,20)21/h3-6,12,15H,7-11H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: HTFYZWSKYQNWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-{2-[4-(trifluoromethyl)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.937637
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.31710744
• LogD (pH = 7.4): 1.7453887
• Log P: 1.9214128
• 摩尔折射率: 92.5795 cm^3
• 极化性: 34.889328 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.06
• LOG S: -2.63
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5