3-{[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-1λ6-thiane-1,1-dione

• ChemBase编号: 431599
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: n1(c(=O)n(nc1C1CCNCC1)CC1CS(=O)(=O)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CC1CCCS(=O)(=O)C1)C1CCNCC1
• InChI: InChI=1S/C15H26N4O3S/c1-2-18-14(13-5-7-16-8-6-13)17-19(15(18)20)10-12-4-3-9-23(21,22)11-12/h12-13,16H,2-11H2,1H3
• InChIKey: VBUGWHVVUXDQOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-ethyl-5-oxo-3-(piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]methyl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-{[4-ethyl-5-oxo-3-(piperidin-4-yl)-1,2,4-triazol-1-yl]methyl}-1λ^6-thiane-1,1-dione
• 别名: 2-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]-4-ethyl-5-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5320609
• LogD (pH = 7.4): -2.8786626
• Log P: -0.30991963
• 摩尔折射率: 88.6884 cm^3
• 极化性: 35.00383 Å^3
• 极化表面积: 82.08 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: -1.19
• LOG S: -1.99
• 极化表面积: 85.99 Å^2
• 可自由旋转的化学键: 4