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

• ChemBase编号: 584181
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: n1c(c2c(OC(F)(F)F)cccc2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)24-13-4-2-1-3-12(13)15-20-8-5-14(21-15)22-9-6-11(23)7-10-22/h1-5,8,11,23H,6-7,9-10H2
• InChIKey: SMKRTXJJEWPSFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.177715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.0869465
• LogD (pH = 7.4): 4.145601
• Log P: 4.1464033
• 摩尔折射率: 89.6701 cm^3
• 极化性: 30.854769 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 4