4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 350272
• 分子式: C11H13F3N4O
• 平均质量: 274.2423296
• 单一同位素质量: 274.10414572
• SMILES: c1(N2CC(=O)NCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: O=C1NCCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C11H13F3N4O/c12-11(13,14)3-1-8-2-4-16-10(17-8)18-6-5-15-9(19)7-18/h2,4H,1,3,5-7H2,(H,15,19)
• InChIKey: FJHNDSZNIHOGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one
• IUPAC传统名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one
• 别名: 4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.096901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0183579
• LogD (pH = 7.4): 1.0262835
• Log P: 1.0263934
• 摩尔折射率: 62.5341 cm^3
• 极化性: 22.481373 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.02
• LOG S: -2.49
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3