N-[2-(1-methylpiperidin-3-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 523333
• 分子式: C16H22N6O
• 平均质量: 314.38548
• 单一同位素质量: 314.18550935
• SMILES: n1(c2nc(C(=O)NCCC3CN(CCC3)C)ccc2)cnnc1
• Canonical SMILES: CN1CCCC(C1)CCNC(=O)c1cccc(n1)n1cnnc1
• InChI: InChI=1S/C16H22N6O/c1-21-9-3-4-13(10-21)7-8-17-16(23)14-5-2-6-15(20-14)22-11-18-19-12-22/h2,5-6,11-13H,3-4,7-10H2,1H3,(H,17,23)
• InChIKey: PMRJCXOXIRXKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-3-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-3-yl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[2-(1-methylpiperidin-3-yl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.987035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8137977
• LogD (pH = 7.4): -1.4563795
• Log P: 0.544886
• 摩尔折射率: 100.8524 cm^3
• 极化性: 33.348846 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.9
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5