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

• ChemBase编号: 393804
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N(C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c1-21(2)14(23)9-13-15(24)20-6-7-22(13)10-11-4-3-5-12(8-11)16(17,18)19/h3-5,8,13H,6-7,9-10H2,1-2H3,(H,20,24)
• InChIKey: LBGQQNBMSGPWAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.596781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.77804816
• LogD (pH = 7.4): 1.0774754
• Log P: 1.0830448
• 摩尔折射率: 83.5538 cm^3
• 极化性: 31.253218 Å^3
• 极化表面积: 52.65 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: -0.19
• LOG S: -2.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5