4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(3,3,3-trifluoro-2-methylpropyl)piperidine

• ChemBase编号: 514663
• 分子式: C12H19F3N4
• 平均质量: 276.3012696
• 单一同位素质量: 276.15618129
• SMILES: c1(n(cnn1)C)C1CCN(CC(C(F)(F)F)C)CC1
• Canonical SMILES: CC(C(F)(F)F)CN1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C12H19F3N4/c1-9(12(13,14)15)7-19-5-3-10(4-6-19)11-17-16-8-18(11)2/h8-10H,3-7H2,1-2H3
• InChIKey: PXBRIXLZYSWQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(3,3,3-trifluoro-2-methylpropyl)piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-(3,3,3-trifluoro-2-methylpropyl)piperidine
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-(3,3,3-trifluoro-2-methylpropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6145278
• LogD (pH = 7.4): 0.1772217
• Log P: 1.0664439
• 摩尔折射率: 68.8178 cm^3
• 极化性: 24.651194 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -1.5
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4