3-[1-(2,2-difluorobutanoyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 705139
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C(F)(F)CC)CC1)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1)(F)F
• InChI: InChI=1S/C17H20F2N4O2/c1-2-17(18,19)15(24)22-10-8-12(9-11-22)14-20-21-16(25)23(14)13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3,(H,21,25)
• InChIKey: XCLJUXCOVSEDIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,2-difluorobutanoyl)piperidin-4-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2,2-difluorobutanoyl)piperidin-4-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(2,2-difluorobutanoyl)piperidin-4-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.632316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5637705
• LogD (pH = 7.4): 2.5614552
• Log P: 2.5638003
• 摩尔折射率: 87.4485 cm^3
• 极化性: 32.938763 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 1.36
• LOG S: -2.92
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4