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

• ChemBase编号: 647343
• 分子式: C14H17F3N6O
• 平均质量: 342.3195896
• 单一同位素质量: 342.14159385
• SMILES: n1nc(cn1C1CCN(c2nc(C(F)(F)F)ccn2)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)C1CCN(CC1)c1nccc(n1)C(F)(F)F)O
• InChI: InChI=1S/C14H17F3N6O/c1-9(24)11-8-23(21-20-11)10-3-6-22(7-4-10)13-18-5-2-12(19-13)14(15,16)17/h2,5,8-10,24H,3-4,6-7H2,1H3
• InChIKey: YAZIGLZRAAMQHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.81668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8395125
• LogD (pH = 7.4): 1.8400106
• Log P: 1.8400172
• 摩尔折射率: 92.2676 cm^3
• 极化性: 29.220778 Å^3
• 极化表面积: 79.96 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: 0.14
• LOG S: -3.13
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3