1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine

• ChemBase编号: 785659
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2C(c3noc(c3)C)CCCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-10-17(23-27-13)18-8-3-4-9-24(18)20(25)16-12-21-22-19(16)14-6-5-7-15(11-14)26-2/h5-7,10-12,18H,3-4,8-9H2,1-2H3,(H,21,22)
• InChIKey: KYRLQZSMBGPAJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• IUPAC传统名: 1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2-(5-methyl-1,2-oxazol-3-yl)piperidine
• 别名: 1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2-(5-methyl-3-isoxazolyl)piperidine

理论计算性质

JChem

• Acid pKa: 10.564876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8831725
• LogD (pH = 7.4): 2.8829057
• Log P: 2.883201
• 摩尔折射率: 102.414 cm^3
• 极化性: 39.261013 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4