1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 616738
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: N1(C(=O)CCCn2ncnc2)C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)CCCn1cncn1
• InChI: InChI=1S/C17H24N4OS/c22-17(7-3-10-20-14-18-13-19-20)21-11-2-1-5-15(21)8-9-16-6-4-12-23-16/h4,6,12-15H,1-3,5,7-11H2
• InChIKey: BNLORKPJBYWDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-[2-(2-thienyl)ethyl]-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.639125
• LogD (pH = 7.4): 2.6393676
• Log P: 2.6393707
• 摩尔折射率: 104.1148 cm^3
• 极化性: 35.249027 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.65
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7