(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 828337
• 分子式: C14H20F3N3O3
• 平均质量: 335.3221096
• 单一同位素质量: 335.14567618
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H20F3N3O3/c1-9-8-20(5-3-13(9,22)4-6-23-2)12(21)10-7-11(19-18-10)14(15,16)17/h7,9,22H,3-6,8H2,1-2H3,(H,18,19)/t9-,13-/m1/s1
• InChIKey: DMOSXGJJBLHGIV-NOZJJQNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 8.339171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4926449
• LogD (pH = 7.4): 0.4471896
• Log P: 0.49325827
• 摩尔折射率: 78.0356 cm^3
• 极化性: 28.499159 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.82
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5