(3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase编号: 536985
• 分子式: C13H18F3N3O2
• 平均质量: 305.2961296
• 单一同位素质量: 305.13511149
• SMILES: c1(nc(nc(c1C)C)C(F)(F)F)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)c1nc(nc(c1C)C)C(F)(F)F
• InChI: InChI=1S/C13H18F3N3O2/c1-7-8(2)17-12(13(14,15)16)18-11(7)19-4-3-9(6-20)10(21)5-19/h9-10,20-21H,3-6H2,1-2H3/t9-,10+/m1/s1
• InChIKey: JFGUDYOATPTKEI-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-4-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.437006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9120606
• LogD (pH = 7.4): 1.9122226
• Log P: 1.9122248
• 摩尔折射率: 72.5367 cm^3
• 极化性: 26.067373 Å^3
• 极化表面积: 69.48 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: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -1.18
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3