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

• ChemBase编号: 572195
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1n(cc(n1)c1ccc(cc1)F)C1CCN(Cc2c(O)cccc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(c1)C1CCN(CC1)Cc1ccccc1O
• InChI: InChI=1S/C20H21FN4O/c21-17-7-5-15(6-8-17)19-14-25(23-22-19)18-9-11-24(12-10-18)13-16-3-1-2-4-20(16)26/h1-8,14,18,26H,9-13H2
• InChIKey: AGVVWHTVGCKZCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.296673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33860844
• LogD (pH = 7.4): 1.7586136
• Log P: 2.5733774
• 摩尔折射率: 110.3436 cm^3
• 极化性: 38.822216 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -2.64
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4