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

• ChemBase编号: 392605
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)Cn1ncnc1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Cn1ncnc1
• InChI: InChI=1S/C15H20N4OS/c20-15(10-18-12-16-11-17-18)19-8-2-1-4-13(19)6-7-14-5-3-9-21-14/h3,5,9,11-13H,1-2,4,6-8,10H2
• InChIKey: FBVZIAIMNQTJKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.113492
• LogD (pH = 7.4): 2.113694
• Log P: 2.1136966
• 摩尔折射率: 94.6604 cm^3
• 极化性: 31.57673 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5