2-ethoxy-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 444437
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)COCC)CC1
• Canonical SMILES: CCOCC(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C16H23F3N4O2/c1-4-25-10-14(24)22-5-7-23(8-6-22)15-20-12(11(2)3)9-13(21-15)16(17,18)19/h9,11H,4-8,10H2,1-3H3
• InChIKey: XDPRHDXUYGKACX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-ethoxy-1-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethanone
• 别名: 2-[4-(ethoxyacetyl)-1-piperazinyl]-4-isopropyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.800379
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.730746
• LogD (pH = 7.4): 2.7318428
• Log P: 2.7318568
• 摩尔折射率: 88.0148 cm^3
• 极化性: 32.25802 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.43
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6