N-[1-(1,1-dioxo-1λ6-thian-4-yl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 456491
• 分子式: C13H21N5O3S
• 平均质量: 327.40254
• 单一同位素质量: 327.13651056
• SMILES: S1(=O)(=O)CCC(N2CCC(NC(=O)c3ncn[nH]3)CC2)CC1
• Canonical SMILES: O=C(c1ncn[nH]1)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H21N5O3S/c19-13(12-14-9-15-17-12)16-10-1-5-18(6-2-10)11-3-7-22(20,21)8-4-11/h9-11H,1-8H2,(H,16,19)(H,14,15,17)
• InChIKey: GATVTFXAWFCRCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-2H-1,2,4-triazole-3-carboxamide
• 别名: N-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.0460863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8088565
• LogD (pH = 7.4): -3.3857384
• Log P: -3.3072941
• 摩尔折射率: 83.6529 cm^3
• 极化性: 31.879665 Å^3
• 极化表面积: 108.05 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: 6
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.64
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3