3-[({1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 773192
• 分子式: C16H17F3N4O2
• 平均质量: 354.3269896
• 单一同位素质量: 354.13036046
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H17F3N4O2/c17-16(18,19)14-7-13(21-22-14)15(24)23-6-2-4-12(9-23)25-10-11-3-1-5-20-8-11/h1,3,5,7-8,12H,2,4,6,9-10H2,(H,21,22)
• InChIKey: LJQHWUADCWVUMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.337283
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6237475
• LogD (pH = 7.4): 1.6374173
• Log P: 1.6845119
• 摩尔折射率: 84.8068 cm^3
• 极化性: 30.932138 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 0.46
• LOG S: -0.88
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5