4-[1-(3,4-difluorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol

• ChemBase编号: 817595
• 分子式: C19H19F2N5O
• 平均质量: 371.3838664
• 单一同位素质量: 371.15576669
• SMILES: c1(nc(nn1c1cc(c(cc1)F)F)c1ccncc1)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)c1nc(nn1c1ccc(c(c1)F)F)c1ccncc1
• InChI: InChI=1S/C19H19F2N5O/c1-25-10-6-19(27,7-11-25)18-23-17(13-4-8-22-9-5-13)24-26(18)14-2-3-15(20)16(21)12-14/h2-5,8-9,12,27H,6-7,10-11H2,1H3
• InChIKey: QYGYFWIACWFEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-difluorophenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol
• IUPAC传统名: 4-[2-(3,4-difluorophenyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-1-methylpiperidin-4-ol
• 别名: 4-[1-(3,4-difluorophenyl)-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl]-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.963724
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44458953
• LogD (pH = 7.4): 1.347111
• Log P: 2.2131224
• 摩尔折射率: 108.9146 cm^3
• 极化性: 37.697803 Å^3
• 极化表面积: 67.07 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.82
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3