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

• ChemBase编号: 325891
• 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)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCCCC1c1noc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-10-17(23-27-13)19-8-3-4-9-24(19)20(25)18-12-16(21-22-18)14-6-5-7-15(11-14)26-2/h5-7,10-12,19H,3-4,8-9H2,1-2H3,(H,21,22)
• InChIKey: NIDXITCMJQBWBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.321377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8031204
• LogD (pH = 7.4): 2.798155
• Log P: 2.803202
• 摩尔折射率: 102.2915 cm^3
• 极化性: 39.261276 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: 0.9
• LOG S: -2.64
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4