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

• ChemBase编号: 650167
• 分子式: C15H19F3N6O
• 平均质量: 356.3461696
• 单一同位素质量: 356.15724392
• SMILES: n1n(cc(n1)CC(O)C)C1CCN(c2nc(C(F)(F)F)ccn2)CC1
• Canonical SMILES: CC(Cc1nnn(c1)C1CCN(CC1)c1nccc(n1)C(F)(F)F)O
• InChI: InChI=1S/C15H19F3N6O/c1-10(25)8-11-9-24(22-21-11)12-3-6-23(7-4-12)14-19-5-2-13(20-14)15(16,17)18/h2,5,9-10,12,25H,3-4,6-8H2,1H3
• InChIKey: CUNZMBCZOTXCGI-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)propan-2-ol
• IUPAC传统名: 1-(1-{1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-ol
• 别名: 1-(1-{1-[4-(trifluoromethyl)-2-pyrimidinyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanol

理论计算性质

JChem

• Acid pKa: 15.265015
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9243331
• LogD (pH = 7.4): 1.9248344
• Log P: 1.9248407
• 摩尔折射率: 96.8919 cm^3
• 极化性: 30.958647 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: 0.14
• LOG S: -3.23
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4