N-[1-(thian-4-yl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 357049
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1(c2nc(C(=O)NC3CCN(CC3)C3CCSCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N6OS/c25-18(16-2-1-3-17(22-16)24-12-19-20-13-24)21-14-4-8-23(9-5-14)15-6-10-26-11-7-15/h1-3,12-15H,4-11H2,(H,21,25)
• InChIKey: FEGFQNIRQFGNAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thian-4-yl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.079173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.849207
• LogD (pH = 7.4): -1.4530294
• Log P: 0.4923768
• 摩尔折射率: 115.8865 cm^3
• 极化性: 39.366447 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.31
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4