2-[3,5-bis(trifluoromethyl)phenyl]-5-(piperidine-1-carbonyl)pyrimidin-4-ol

• ChemBase编号: 608719
• 分子式: C18H15F6N3O2
• 平均质量: 419.3210192
• 单一同位素质量: 419.10684606
• SMILES: c1(C(=O)N2CCCCC2)c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C18H15F6N3O2/c19-17(20,21)11-6-10(7-12(8-11)18(22,23)24)14-25-9-13(15(28)26-14)16(29)27-4-2-1-3-5-27/h6-9H,1-5H2,(H,25,26,28)
• InChIKey: FVQIBLBJLRODOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-bis(trifluoromethyl)phenyl]-5-(piperidine-1-carbonyl)pyrimidin-4-ol
• IUPAC传统名: 2-[3,5-bis(trifluoromethyl)phenyl]-5-(piperidine-1-carbonyl)pyrimidin-4-ol
• 别名: 2-[3,5-bis(trifluoromethyl)phenyl]-5-(piperidin-1-ylcarbonyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.777453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1957903
• LogD (pH = 7.4): 5.1956162
• Log P: 5.1957936
• 摩尔折射率: 103.389 cm^3
• 极化性: 33.27932 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.61
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4