3-(thiophene-2-carbonyl)-1-[2-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine

• ChemBase编号: 351680
• 分子式: C19H18N4O2S
• 平均质量: 366.43682
• 单一同位素质量: 366.11504684
• SMILES: C(=O)(c1c(n2cnnc2)cccc1)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1cnnc1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C19H18N4O2S/c24-18(17-8-4-10-26-17)14-5-3-9-22(11-14)19(25)15-6-1-2-7-16(15)23-12-20-21-13-23/h1-2,4,6-8,10,12-14H,3,5,9,11H2
• InChIKey: OHULXTMYEDGVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(thiophene-2-carbonyl)-1-[2-(4H-1,2,4-triazol-4-yl)benzoyl]piperidine
• IUPAC传统名: 3-(thiophene-2-carbonyl)-1-[2-(1,2,4-triazol-4-yl)benzoyl]piperidine
• 别名: 2-thienyl{1-[2-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 15.248139
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9699553
• LogD (pH = 7.4): 1.9700879
• Log P: 1.9700896
• 摩尔折射率: 112.0293 cm^3
• 极化性: 38.02035 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.78
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4