2-[4-(2-ethoxyethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 382875
• 分子式: C15H23F3N4O
• 平均质量: 332.3645296
• 单一同位素质量: 332.18239604
• SMILES: c1(N2CCN(CC2)CCOCC)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CCOCCN1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H23F3N4O/c1-2-23-12-11-21-7-9-22(10-8-21)14-19-6-4-13(20-14)3-5-15(16,17)18/h4,6H,2-3,5,7-12H2,1H3
• InChIKey: RTCSQKQMCFLJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-ethoxyethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[4-(2-ethoxyethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[4-(2-ethoxyethyl)piperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73686075
• LogD (pH = 7.4): 2.2393022
• Log P: 2.4601536
• 摩尔折射率: 83.5418 cm^3
• 极化性: 30.647118 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.55
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7