1-(1H-pyrazole-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 617771
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3)CC2)n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)11-2-1-3-13(10-11)24-12-5-8-22(9-6-12)15(23)14-4-7-20-21-14/h1-4,7,10,12H,5-6,8-9H2,(H,20,21)
• InChIKey: SPAXAWKOKHYRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrazole-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• IUPAC传统名: 1-(1H-pyrazole-3-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine
• 别名: 1-(1H-pyrazol-3-ylcarbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

JChem

• Acid pKa: 10.321883
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.491324
• LogD (pH = 7.4): 2.4908166
• Log P: 2.4913323
• 摩尔折射率: 82.2031 cm^3
• 极化性: 29.924002 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.03
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4