methyl 2-{3-methyl-2-oxo-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}acetate

• ChemBase编号: 501478
• 分子式: C15H19F3N4O3
• 平均质量: 360.3315696
• 单一同位素质量: 360.14092515
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N4O3/c1-10-13(24)21(9-12(23)25-2)7-8-22(10)14-19-6-4-11(20-14)3-5-15(16,17)18/h4,6,10H,3,5,7-9H2,1-2H3
• InChIKey: YNFYHEBGWGCXRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-methyl-2-oxo-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}acetate
• IUPAC传统名: methyl 2-{3-methyl-2-oxo-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}acetate
• 别名: methyl {3-methyl-2-oxo-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}acetate

理论计算性质

JChem

• Acid pKa: 19.525024
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4352483
• LogD (pH = 7.4): 1.4426162
• Log P: 1.4427111
• 摩尔折射率: 82.7784 cm^3
• 极化性: 30.643291 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.51
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6