3-{5-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 661312
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1(nc(nc1CCN1CCCCC1)c1ccncc1)C1CS(=O)(=O)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)n1nc(nc1CCN1CCCCC1)c1ccncc1
• InChI: InChI=1S/C18H25N5O2S/c24-26(25)13-7-16(14-26)23-17(6-12-22-10-2-1-3-11-22)20-18(21-23)15-4-8-19-9-5-15/h4-5,8-9,16H,1-3,6-7,10-14H2
• InChIKey: OGDSWKDJSLWQRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{5-[2-(piperidin-1-yl)ethyl]-3-(pyridin-4-yl)-1,2,4-triazol-1-yl}-1λ^6-thiolane-1,1-dione
• 别名: 4-[1-(1,1-dioxidotetrahydro-3-thienyl)-5-(2-piperidin-1-ylethyl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2160211
• LogD (pH = 7.4): 0.40186068
• Log P: 0.7252079
• 摩尔折射率: 122.6518 cm^3
• 极化性: 40.060455 Å^3
• 极化表面积: 80.98 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: 6
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.67
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5