2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(quinolin-6-yl)piperidine-1-carboxamide

• ChemBase编号: 687810
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)Nc2cc3c(nccc3)cc2)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)Nc1ccc2c(c1)cccn2
• InChI: InChI=1S/C20H23N5O3/c1-27-12-9-18-23-19(28-24-18)17-6-2-3-11-25(17)20(26)22-15-7-8-16-14(13-15)5-4-10-21-16/h4-5,7-8,10,13,17H,2-3,6,9,11-12H2,1H3,(H,22,26)
• InChIKey: CSJUOEHRJCFJAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(quinolin-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-(quinolin-6-yl)piperidine-1-carboxamide
• 别名: 2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-quinolin-6-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.334576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7783403
• LogD (pH = 7.4): 2.8136368
• Log P: 2.8141086
• 摩尔折射率: 105.5326 cm^3
• 极化性: 40.43854 Å^3
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.17
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 5