1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase编号: 647145
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCCCC1CCc1cccs1)C
• InChI: InChI=1S/C18H24N2O2S/c1-3-16-19-13(2)17(22-16)18(21)20-11-5-4-7-14(20)9-10-15-8-6-12-23-15/h6,8,12,14H,3-5,7,9-11H2,1-2H3
• InChIKey: KKNALJLDYGYVBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 1-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3688183
• LogD (pH = 7.4): 3.368819
• Log P: 3.368819
• 摩尔折射率: 92.0005 cm^3
• 极化性: 34.94665 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.5
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5