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

• ChemBase编号: 740259
• 分子式: C17H20F2N4O2
• 平均质量: 350.3631064
• 单一同位素质量: 350.15543234
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2c(c(F)ccc2)F)CC1)C(O)(C)C
• Canonical SMILES: O=C(c1cccc(c1F)F)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C17H20F2N4O2/c1-17(2,25)14-10-23(21-20-14)11-6-8-22(9-7-11)16(24)12-4-3-5-13(18)15(12)19/h3-5,10-11,25H,6-9H2,1-2H3
• InChIKey: IIBUHNPCEIQFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(2,3-difluorobenzoyl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-{1-[1-(2,3-difluorobenzoyl)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): 1.7291602
• LogD (pH = 7.4): 1.7291608
• Log P: 1.729161
• 摩尔折射率: 99.6449 cm^3
• 极化性: 32.793076 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: -0.07
• LOG S: -3.01
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3