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

• ChemBase编号: 569177
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: n1c(N2CC(O)CCC2)ccnc1c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)12-5-3-11(4-6-12)15-20-8-7-14(21-15)22-9-1-2-13(23)10-22/h3-8,13,23H,1-2,9-10H2
• InChIKey: DAJBMFCLKOMXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl}piperidin-3-ol
• 别名: 1-{2-[4-(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): 3.5777109
• LogD (pH = 7.4): 3.844234
• Log P: 3.8490043
• 摩尔折射率: 92.3527 cm^3
• 极化性: 30.091587 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: 2.3
• LOG S: -3.52
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3