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

• ChemBase编号: 546286
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)C(F)(F)CC)CC1)c1ccccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1)(F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-2-18(19,20)16(25)23-10-8-13(9-11-23)12-15-21-22-17(26)24(15)14-6-4-3-5-7-14/h3-7,13H,2,8-12H2,1H3,(H,22,26)
• InChIKey: QBLJUIWYAVIFIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7523727
• LogD (pH = 7.4): 2.7500987
• Log P: 2.7524018
• 摩尔折射率: 92.0236 cm^3
• 极化性: 34.760574 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -3.25
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5