2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 621966
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(CC(=O)N2C(CCc3sccc3)CCCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cc1c(C)noc1C
• InChI: InChI=1S/C18H24N2O2S/c1-13-17(14(2)22-19-13)12-18(21)20-10-4-3-6-15(20)8-9-16-7-5-11-23-16/h5,7,11,15H,3-4,6,8-10,12H2,1-2H3
• InChIKey: IFBJGKVPPZTWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-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): 3.2275503
• LogD (pH = 7.4): 3.2275975
• Log P: 3.2275982
• 摩尔折射率: 92.9891 cm^3
• 极化性: 35.14712 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: 3.41
• LOG S: -4.54
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5