[1-({1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}methyl)-1H-1,2,3-triazol-4-yl]methanol

• ChemBase编号: 633248
• 分子式: C14H17F3N6O
• 平均质量: 342.3195896
• 单一同位素质量: 342.14159385
• SMILES: n1nc(cn1CC1CCN(c2nc(C(F)(F)F)ccn2)CC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N6O/c15-14(16,17)12-1-4-18-13(19-12)22-5-2-10(3-6-22)7-23-8-11(9-24)20-21-23/h1,4,8,10,24H,2-3,5-7,9H2
• InChIKey: AXRZOOJRNCRSLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.904898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7313476
• LogD (pH = 7.4): 1.7318472
• Log P: 1.7318537
• 摩尔折射率: 92.5917 cm^3
• 极化性: 29.221146 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.08
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4