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

• ChemBase编号: 463314
• 分子式: C15H21F3N4O2
• 平均质量: 346.3480496
• 单一同位素质量: 346.16166059
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CCOCC)CC1
• Canonical SMILES: CCOCCC(=O)N1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O2/c1-3-24-9-4-13(23)21-5-7-22(8-6-21)14-19-11(2)10-12(20-14)15(16,17)18/h10H,3-9H2,1-2H3
• InChIKey: CWCQHERWMRDHRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethoxy-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-ethoxy-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one
• 别名: 2-[4-(3-ethoxypropanoyl)-1-piperazinyl]-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7229043
• LogD (pH = 7.4): 1.7253165
• Log P: 1.7253474
• 摩尔折射率: 83.5128 cm^3
• 极化性: 30.451038 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: 2.34
• LOG S: -3.72
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6