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

• ChemBase编号: 551271
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1(c2ncc(C(=O)NC3CCN(CC3)C3CCSCC3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H24N6OS/c25-18(14-1-2-17(19-11-14)24-12-20-21-13-24)22-15-3-7-23(8-4-15)16-5-9-26-10-6-16/h1-2,11-13,15-16H,3-10H2,(H,22,25)
• InChIKey: PAONZTZDGOCMJN-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-3-carboxamide
• IUPAC传统名: N-[1-(thian-4-yl)piperidin-4-yl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.517446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2496214
• LogD (pH = 7.4): -1.8851829
• Log P: 0.10652647
• 摩尔折射率: 116.2585 cm^3
• 极化性: 39.361256 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: 0.32
• LOG S: -3.5
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4