2-[2-(thiophen-2-yl)ethyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine

• ChemBase编号: 469620
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: C(=O)(c1[nH]nnc1)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1cnn[nH]1
• InChI: InChI=1S/C14H18N4OS/c19-14(13-10-15-17-16-13)18-8-2-1-4-11(18)6-7-12-5-3-9-20-12/h3,5,9-11H,1-2,4,6-8H2,(H,15,16,17)
• InChIKey: GHSJRZZAMFSMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(thiophen-2-yl)ethyl]-1-(1H-1,2,3-triazole-5-carbonyl)piperidine
• IUPAC传统名: 2-[2-(thiophen-2-yl)ethyl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidine
• 别名: 2-[2-(2-thienyl)ethyl]-1-(1H-1,2,3-triazol-5-ylcarbonyl)piperidine

理论计算性质

JChem

• Acid pKa: 6.128615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3060272
• LogD (pH = 7.4): 1.2646055
• Log P: 2.395265
• 摩尔折射率: 79.6764 cm^3
• 极化性: 29.547287 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -2.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4