N-(4-cyanophenyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 399818
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)Nc2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C19H18N6OS/c20-11-14-1-3-16(4-2-14)21-19(26)24-8-5-17(6-9-24)25-12-18(22-23-25)15-7-10-27-13-15/h1-4,7,10,12-13,17H,5-6,8-9H2,(H,21,26)
• InChIKey: PJIIGTXGHLQYAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.125134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8512425
• LogD (pH = 7.4): 2.8512425
• Log P: 2.8512433
• 摩尔折射率: 115.7641 cm^3
• 极化性: 39.956024 Å^3
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.87
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 3