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

• ChemBase编号: 619439
• 分子式: C10H13F3N4O2
• 平均质量: 278.2310296
• 单一同位素质量: 278.09906034
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C10H13F3N4O2/c11-10(12,13)8-3-6(15-16-8)9(19)17-2-1-5(14)7(18)4-17/h3,5,7,18H,1-2,4,14H2,(H,15,16)/t5-,7-/m1/s1
• InChIKey: ISJRXLMHVUMLJH-IYSWYEEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3014145
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.682213
• LogD (pH = 7.4): -2.621237
• Log P: -1.8564707
• 摩尔折射率: 60.5753 cm^3
• 极化性: 22.062336 Å^3
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.68
• LOG S: -1.1
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 2