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

• ChemBase编号: 648987
• 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)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-14-11-16(22-27-14)17-7-5-6-10-23(17)20(25)15-12-21-24(13-15)18-8-3-4-9-19(18)26-2/h3-4,8-9,11-13,17H,5-7,10H2,1-2H3
• InChIKey: PGHYGKXQPAKPTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6317534
• LogD (pH = 7.4): 2.6317596
• Log P: 2.6317596
• 摩尔折射率: 102.3241 cm^3
• 极化性: 38.59347 Å^3
• 极化表面积: 73.39 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: 0
• Log P: 2.0
• LOG S: -3.58
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 4