2-[4-(2-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine

• ChemBase编号: 566850
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(c2nc(N3CCC(Oc4c(F)cccc4)CC3)ncc2C)ncnn1C
• Canonical SMILES: Cc1cnc(nc1c1ncnn1C)N1CCC(CC1)Oc1ccccc1F
• InChI: InChI=1S/C19H21FN6O/c1-13-11-21-19(24-17(13)18-22-12-23-25(18)2)26-9-7-14(8-10-26)27-16-6-4-3-5-15(16)20/h3-6,11-12,14H,7-10H2,1-2H3
• InChIKey: GVJJJAFNFFTCDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine
• IUPAC传统名: 2-[4-(2-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
• 别名: 2-[4-(2-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2965972
• LogD (pH = 7.4): 3.2968576
• Log P: 3.296861
• 摩尔折射率: 123.1458 cm^3
• 极化性: 37.84238 Å^3
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.28
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4