N-ethyl-2-{4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperazin-1-yl}acetamide

• ChemBase编号: 783294
• 分子式: C15H22F3N5O
• 平均质量: 345.3632896
• 单一同位素质量: 345.17764501
• SMILES: c1(N2CCN(CC(=O)NCC)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H22F3N5O/c1-2-19-13(24)11-22-7-9-23(10-8-22)14-20-6-4-12(21-14)3-5-15(16,17)18/h4,6H,2-3,5,7-11H2,1H3,(H,19,24)
• InChIKey: YECXDXYMORBFNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.022848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82699555
• LogD (pH = 7.4): 1.3870368
• Log P: 1.4018458
• 摩尔折射率: 85.3018 cm^3
• 极化性: 31.216537 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.64
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6