2-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 525370
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)c1ccsc1
• InChI: InChI=1S/C17H18N6OS/c18-16(24)14-2-1-6-19-17(14)22-7-3-13(4-8-22)23-10-15(20-21-23)12-5-9-25-11-12/h1-2,5-6,9-11,13H,3-4,7-8H2,(H2,18,24)
• InChIKey: MCBWTZCKUMXGDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.748181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8295444
• LogD (pH = 7.4): 1.976827
• Log P: 1.9790994
• 摩尔折射率: 108.373 cm^3
• 极化性: 36.95724 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 1.64
• LOG S: -3.18
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4