1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 416143
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C20H22F3N3O2/c1-3-16-11-17(25(2)24-16)19(28)26-10-4-5-14(12-26)18(27)13-6-8-15(9-7-13)20(21,22)23/h6-9,11,14H,3-5,10,12H2,1-2H3
• InChIKey: FNMWVYPZHWXEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(5-ethyl-2-methylpyrazole-3-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

Provided by Chembridge

• Log P: 3.4
• LOG S: -5.84
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 110.9478 cm^3
• 极化性: 36.42649 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.349823
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3120167
• LogD (pH = 7.4): 3.31211
• Log P: 3.3121111