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

• ChemBase编号: 447310
• 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(N3CC(O)CCC3)ccn2)ccc1F
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C16H15F4N3O/c17-13-4-3-10(8-12(13)16(18,19)20)15-21-6-5-14(22-15)23-7-1-2-11(24)9-23/h3-6,8,11,24H,1-2,7,9H2
• InChIKey: CPAFGWUFDZYKKC-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-3-ol
• IUPAC传统名: 1-{2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-3-ol
• 别名: 1-{2-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7179976
• LogD (pH = 7.4): 3.9910452
• Log P: 3.995975
• 摩尔折射率: 92.5691 cm^3
• 极化性: 29.892576 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: 2.63
• LOG S: -3.94
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3