2-[4-(pyridin-4-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 833116
• 分子式: C14H14F3N5
• 平均质量: 309.2896696
• 单一同位素质量: 309.12013013
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCN(c2ccncc2)CC1
• Canonical SMILES: FC(c1ccnc(n1)N1CCN(CC1)c1ccncc1)(F)F
• InChI: InChI=1S/C14H14F3N5/c15-14(16,17)12-3-6-19-13(20-12)22-9-7-21(8-10-22)11-1-4-18-5-2-11/h1-6H,7-10H2
• InChIKey: PQUSNUBUHQJUEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-4-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(pyridin-4-yl)piperazin-1-yl]-4-(trifluoromethyl)pyrimidine
• 别名: 2-(4-pyridin-4-ylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6374248
• LogD (pH = 7.4): 1.7862041
• Log P: 2.6208315
• 摩尔折射率: 77.0903 cm^3
• 极化性: 27.307281 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.56
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3