5-(2-fluorophenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 833811
• 分子式: C19H26FN5
• 平均质量: 343.4416432
• 单一同位素质量: 343.21722408
• SMILES: c1(nc(c2c(F)cccc2)cnn1)N(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(c1nncc(n1)c1ccccc1F)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H26FN5/c1-18(2)10-13(11-19(3,4)24-18)25(5)17-22-16(12-21-23-17)14-8-6-7-9-15(14)20/h6-9,12-13,24H,10-11H2,1-5H3
• InChIKey: XTSSOOZSWNHPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,2,4-triazin-3-amine
• 别名: 5-(2-fluorophenyl)-N-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16051677
• LogD (pH = 7.4): 0.30797192
• Log P: 3.0706346
• 摩尔折射率: 100.2112 cm^3
• 极化性: 38.619034 Å^3
• 极化表面积: 53.94 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: 1
• Log P: 3.75
• LOG S: -4.18
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 3