2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 765352
• 分子式: C15H19F3N6
• 平均质量: 340.3467696
• 单一同位素质量: 340.1623293
• SMILES: c1(N2CCC(c3n(cnn3)C)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Cn1cnnc1C1CCN(CC1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H19F3N6/c1-23-10-20-22-13(23)11-4-8-24(9-5-11)14-19-7-3-12(21-14)2-6-15(16,17)18/h3,7,10-11H,2,4-6,8-9H2,1H3
• InChIKey: NKHGEJGYRPDASB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-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): 1.8297119
• LogD (pH = 7.4): 1.8405826
• Log P: 1.8407228
• 摩尔折射率: 86.0042 cm^3
• 极化性: 30.195642 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4