3-{1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-2-yl}pyridine

• ChemBase编号: 651909
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)cc(nn1C)C(F)(F)F
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-22-13(9-14(21-22)16(17,18)19)15(24)23-8-3-2-6-12(23)11-5-4-7-20-10-11/h4-5,7,9-10,12H,2-3,6,8H2,1H3
• InChIKey: YFJBOXNXVXPVBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2311459
• LogD (pH = 7.4): 2.2987792
• Log P: 2.2997322
• 摩尔折射率: 93.5803 cm^3
• 极化性: 30.091612 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 0.72
• LOG S: -0.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 3