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

• ChemBase编号: 632954
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(n(nc1c1ccccc1)CC)C1CCN(C2CS(=O)(=O)CC2)CC1
• Canonical SMILES: CCn1nc(nc1C1CCN(CC1)C1CCS(=O)(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-2-23-19(20-18(21-23)15-6-4-3-5-7-15)16-8-11-22(12-9-16)17-10-13-26(24,25)14-17/h3-7,16-17H,2,8-14H2,1H3
• InChIKey: CKHJEIDXGKLXAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43117124
• LogD (pH = 7.4): 1.7344462
• Log P: 1.856488
• 摩尔折射率: 125.0132 cm^3
• 极化性: 40.865955 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 1.85
• LOG S: -2.5
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4