2-[2-(thiophen-2-yl)ethyl]-1-[2-(1H-1,2,4-triazol-3-yl)benzoyl]piperidine

• ChemBase编号: 345660
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C20H22N4OS/c25-20(18-9-2-1-8-17(18)19-21-14-22-23-19)24-12-4-3-6-15(24)10-11-16-7-5-13-26-16/h1-2,5,7-9,13-15H,3-4,6,10-12H2,(H,21,22,23)
• InChIKey: DITDEDVSCRPLTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.823174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.399151
• LogD (pH = 7.4): 4.383606
• Log P: 4.399392
• 摩尔折射率: 116.0271 cm^3
• 极化性: 39.769943 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.57
• LOG S: -4.07
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5