3-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}phenol

• ChemBase编号: 428541
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)14-9-13(20-21-14)15(24)22-6-4-10(5-7-22)11-2-1-3-12(23)8-11/h1-3,8-10,23H,4-7H2,(H,20,21)
• InChIKey: WTCCRSNGAINGIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.30746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7260854
• LogD (pH = 7.4): 2.6769264
• Log P: 2.726746
• 摩尔折射率: 82.8629 cm^3
• 极化性: 29.859587 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.46
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3