2-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine

• ChemBase编号: 401121
• 分子式: C12H13F3N6
• 平均质量: 298.2670296
• 单一同位素质量: 298.11537911
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC(n2cnnc2)CC1
• Canonical SMILES: FC(c1ccnc(n1)N1CCC(CC1)n1cnnc1)(F)F
• InChI: InChI=1S/C12H13F3N6/c13-12(14,15)10-1-4-16-11(19-10)20-5-2-9(3-6-20)21-7-17-18-8-21/h1,4,7-9H,2-3,5-6H2
• InChIKey: ZVBLGRCUDTYHGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]-4-(trifluoromethyl)pyrimidine
• 别名: 2-[4-(4H-1,2,4-triazol-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): 1.0541354
• LogD (pH = 7.4): 1.0548913
• Log P: 1.054901
• 摩尔折射率: 72.2873 cm^3
• 极化性: 24.913671 Å^3
• 极化表面积: 59.73 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: 1.45
• LOG S: -3.23
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3