1-(pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 704772
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: c1(N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)ncccn1
• Canonical SMILES: OC1(CCN(CC1)c1ncccn1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)13-4-1-3-12(11-13)15(23)5-9-22(10-6-15)14-20-7-2-8-21-14/h1-4,7-8,11,23H,5-6,9-10H2
• InChIKey: MPFGZDVGDJCWFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-pyrimidin-2-yl-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6784744
• LogD (pH = 7.4): 2.6806867
• Log P: 2.6807153
• 摩尔折射率: 81.2971 cm^3
• 极化性: 29.461315 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.49
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3