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

• ChemBase编号: 435627
• 分子式: C16H15F4N3O
• 平均质量: 341.3034128
• 单一同位素质量: 341.115125
• SMILES: c1(C(F)(F)F)cc(c2nc(N3CCC(CC3)O)ccn2)ccc1F
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H15F4N3O/c17-13-2-1-10(9-12(13)16(18,19)20)15-21-6-3-14(22-15)23-7-4-11(24)5-8-23/h1-3,6,9,11,24H,4-5,7-8H2
• InChIKey: NNENLDCWFAOYPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.304782
• LogD (pH = 7.4): 3.588302
• Log P: 3.5934868
• 摩尔折射率: 92.7899 cm^3
• 极化性: 29.89262 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: 2.84
• LOG S: -4.11
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3