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

• ChemBase编号: 400343
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c1-2-20-14(23)9-13-15(24)21-6-7-22(13)10-11-4-3-5-12(8-11)16(17,18)19/h3-5,8,13H,2,6-7,9-10H2,1H3,(H,20,23)(H,21,24)
• InChIKey: JWQJISMYLPDGRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.584565
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.96526027
• LogD (pH = 7.4): 1.211893
• Log P: 1.2161766
• 摩尔折射率: 83.4057 cm^3
• 极化性: 31.253218 Å^3
• 极化表面积: 61.44 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: 0.42
• LOG S: -2.06
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6