1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 714496
• 分子式: C21H23ClN4O2
• 平均质量: 398.88592
• 单一同位素质量: 398.15095368
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1c(C)onc1c1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O2/c1-3-14-11-23-24-19(14)15-7-6-10-26(12-15)21(27)18-13(2)28-25-20(18)16-8-4-5-9-17(16)22/h4-5,8-9,11,15H,3,6-7,10,12H2,1-2H3,(H,23,24)
• InChIKey: GGOFTHXXOYJMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-{[3-(2-chlorophenyl)-5-methylisoxazol-4-yl]carbonyl}-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8892956
• LogD (pH = 7.4): 3.889431
• Log P: 3.8894327
• 摩尔折射率: 111.0614 cm^3
• 极化性: 42.2373 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.97
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4