4-({4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-ol

• ChemBase编号: 336259
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(Cc2cc(ncc2)O)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)C1CCN(CC1)Cc1ccnc(c1)O
• InChI: InChI=1S/C19H20FN5O/c20-16-3-1-15(2-4-16)18-13-25(23-22-18)17-6-9-24(10-7-17)12-14-5-8-21-19(26)11-14/h1-5,8,11,13,17H,6-7,9-10,12H2,(H,21,26)
• InChIKey: KWTATAVPAMMQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-ol
• IUPAC传统名: 4-({4-[4-(4-fluorophenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}methyl)pyridin-2-ol
• 别名: 4-({4-[4-(4-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}methyl)-2-pyridinol

理论计算性质

JChem

• Acid pKa: 11.099971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68430597
• LogD (pH = 7.4): 2.4278717
• Log P: 3.0205066
• 摩尔折射率: 108.5002 cm^3
• 极化性: 37.92762 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.81
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4