2-(1,4-dimethylpiperazin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide

• ChemBase编号: 775828
• 分子式: C17H24F3N3O2
• 平均质量: 359.3865696
• 单一同位素质量: 359.18206168
• SMILES: C(Oc1c(CCNC(=O)CC2N(CCN(C2)C)C)cccc1)(F)(F)F
• Canonical SMILES: CN1CCN(C(C1)CC(=O)NCCc1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C17H24F3N3O2/c1-22-9-10-23(2)14(12-22)11-16(24)21-8-7-13-5-3-4-6-15(13)25-17(18,19)20/h3-6,14H,7-12H2,1-2H3,(H,21,24)
• InChIKey: CFBPMBKDKGLDAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide
• 别名: 2-(1,4-dimethylpiperazin-2-yl)-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.220859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3028122
• LogD (pH = 7.4): 1.4232014
• Log P: 2.6730316
• 摩尔折射率: 85.6492 cm^3
• 极化性: 34.03829 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7