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

• ChemBase编号: 713984
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CCC(c3c(cn[nH]3)CC)CC2)c(noc1C)c1ccccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1c(C)onc1c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c1-3-15-13-22-23-19(15)17-9-11-25(12-10-17)21(26)18-14(2)27-24-20(18)16-7-5-4-6-8-16/h4-8,13,17H,3,9-12H2,1-2H3,(H,22,23)
• InChIKey: BXFYTGULMHXPRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2436926
• LogD (pH = 7.4): 3.2438295
• Log P: 3.2438314
• 摩尔折射率: 106.3554 cm^3
• 极化性: 40.350388 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: 1.69
• LOG S: -3.29
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4