(3R,4R)-4-{[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-3-ol

• ChemBase编号: 735415
• 分子式: C12H18F3N5O
• 平均质量: 305.2994296
• 单一同位素质量: 305.14634488
• SMILES: c1(nc(cc(n1)C(F)(F)F)N[C@H]1[C@H](O)CNCC1)N(C)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1Nc1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C12H18F3N5O/c1-20(2)11-18-9(12(13,14)15)5-10(19-11)17-7-3-4-16-6-8(7)21/h5,7-8,16,21H,3-4,6H2,1-2H3,(H,17,18,19)/t7-,8-/m1/s1
• InChIKey: LXNFUJXPSMTLDJ-HTQZYQBOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-{[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-3-ol
• 别名: (3R*,4R*)-4-{[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.225932
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.049652
• LogD (pH = 7.4): -0.8203228
• Log P: 1.1209633
• 摩尔折射率: 74.4594 cm^3
• 极化性: 26.383682 Å^3
• 极化表面积: 73.31 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: 3
• Log P: 2.41
• LOG S: -2.48
• 极化表面积: 73.31 Å^2
• 可自由旋转的化学键: 4