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

• ChemBase编号: 662752
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(noc(c1)C)C(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H22N4O2/c1-13-4-3-5-16(10-13)17-12-21-22-19(17)15-6-8-24(9-7-15)20(25)18-11-14(2)26-23-18/h3-5,10-12,15H,6-9H2,1-2H3,(H,21,22)
• InChIKey: UOYYOCQXIWBVEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.3
• 极化表面积: 75.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7991962
• LogD (pH = 7.4): 2.7992618
• Log P: 2.7992625
• 摩尔折射率: 101.7544 cm^3
• 极化性: 38.506477 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3