4-(4-ethyl-1H-pyrazol-5-yl)-1-(2,4,5-trimethylbenzoyl)piperidine

• ChemBase编号: 774298
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(c1cc(c(cc1C)C)C)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cc(C)c(cc1C)C
• InChI: InChI=1S/C20H27N3O/c1-5-16-12-21-22-19(16)17-6-8-23(9-7-17)20(24)18-11-14(3)13(2)10-15(18)4/h10-12,17H,5-9H2,1-4H3,(H,21,22)
• InChIKey: SEWVNZPFFVOORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-(2,4,5-trimethylbenzoyl)piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-(2,4,5-trimethylbenzoyl)piperidine
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-(2,4,5-trimethylbenzoyl)piperidine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.186775
• LogD (pH = 7.4): 4.186911
• Log P: 4.186913
• 摩尔折射率: 100.1231 cm^3
• 极化性: 36.9389 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.52
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3