2-{1-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 697842
• 分子式: C17H19F3N4O2
• 平均质量: 368.3535696
• 单一同位素质量: 368.14601053
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(c(ccc2F)F)F)CC1)C(O)(C)C
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C)F)F
• InChI: InChI=1S/C17H19F3N4O2/c1-17(2,26)13-9-24(22-21-13)10-5-7-23(8-6-10)16(25)14-11(18)3-4-12(19)15(14)20/h3-4,9-10,26H,5-8H2,1-2H3
• InChIKey: ZVKGHTZJMULZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(2,3,6-trifluorobenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-{1-[1-(2,3,6-trifluorobenzoyl)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): 1.8718622
• LogD (pH = 7.4): 1.8718628
• Log P: 1.871863
• 摩尔折射率: 99.8613 cm^3
• 极化性: 32.59802 Å^3
• 极化表面积: 71.25 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: 0.09
• LOG S: -3.27
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3