(3S,4R)-4-(hydroxymethyl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-ol

• ChemBase编号: 618745
• 分子式: C11H14F3N3O3
• 平均质量: 293.2423696
• 单一同位素质量: 293.09872598
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3O3/c12-11(13,14)9-3-7(15-16-9)10(20)17-2-1-6(5-18)8(19)4-17/h3,6,8,18-19H,1-2,4-5H2,(H,15,16)/t6-,8-/m1/s1
• InChIKey: CVHMTMXSTZSKQK-HTRCEHHLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.337165
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.49618053
• LogD (pH = 7.4): -0.5418348
• Log P: -0.49556437
• 摩尔折射率: 63.9014 cm^3
• 极化性: 23.065157 Å^3
• 极化表面积: 89.45 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: 3
• Log P: -1.59
• LOG S: -1.29
• 极化表面积: 89.45 Å^2
• 可自由旋转的化学键: 3