2-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 575113
• 分子式: C15H16F3N5
• 平均质量: 323.3162496
• 单一同位素质量: 323.1357802
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC(c2ncncc2C)CC1
• Canonical SMILES: Cc1cncnc1C1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N5/c1-10-8-19-9-21-13(10)11-3-6-23(7-4-11)14-20-5-2-12(22-14)15(16,17)18/h2,5,8-9,11H,3-4,6-7H2,1H3
• InChIKey: USVIAWHJNKSEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(5-methylpyrimidin-4-yl)piperidin-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): 3.0905888
• LogD (pH = 7.4): 3.0912392
• Log P: 3.0912476
• 摩尔折射率: 80.7918 cm^3
• 极化性: 28.809671 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.49
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3