4,4,4-trifluoro-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 506941
• 分子式: C14H21F3N4O2
• 平均质量: 334.3373496
• 单一同位素质量: 334.16166059
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC(F)(F)F)CC1)C(O)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(O)(C)C)CCC(F)(F)F
• InChI: InChI=1S/C14H21F3N4O2/c1-13(2,23)11-9-21(19-18-11)10-4-7-20(8-5-10)12(22)3-6-14(15,16)17/h9-10,23H,3-8H2,1-2H3
• InChIKey: XWOFPKPEKVFXLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}butan-1-one
• 别名: 2-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9248479
• LogD (pH = 7.4): 0.92484856
• Log P: 0.9248488
• 摩尔折射率: 88.5528 cm^3
• 极化性: 28.932322 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: -1.74
• LOG S: -1.47
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4