2-{4-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 348062
• 分子式: C18H19FN6
• 平均质量: 338.3820632
• 单一同位素质量: 338.16552286
• SMILES: n1(c(nc(n1)C)C1CCN(c2ncccn2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1C1CCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C18H19FN6/c1-13-22-17(25(23-13)16-5-3-15(19)4-6-16)14-7-11-24(12-8-14)18-20-9-2-10-21-18/h2-6,9-10,14H,7-8,11-12H2,1H3
• InChIKey: ZPMIDGKUMGPGKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2631528
• LogD (pH = 7.4): 3.265556
• Log P: 3.2655869
• 摩尔折射率: 95.7104 cm^3
• 极化性: 35.291195 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: 2.95
• LOG S: -4.18
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3