3-[1-(1,1-dioxo-1λ6-thian-4-yl)piperidin-4-yl]-1-(2-ethylphenyl)urea

• ChemBase编号: 857296
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: S1(=O)(=O)CCC(N2CCC(NC(=O)Nc3c(CC)cccc3)CC2)CC1
• Canonical SMILES: CCc1ccccc1NC(=O)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C19H29N3O3S/c1-2-15-5-3-4-6-18(15)21-19(23)20-16-7-11-22(12-8-16)17-9-13-26(24,25)14-10-17/h3-6,16-17H,2,7-14H2,1H3,(H2,20,21,23)
• InChIKey: UEBKTJCKANEUKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6795435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.78048617
• LogD (pH = 7.4): 0.7117042
• Log P: 0.92592627
• 摩尔折射率: 105.4177 cm^3
• 极化性: 40.77592 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.61
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 4