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

• ChemBase编号: 845779
• 分子式: C16H24N4O4S
• 平均质量: 368.45116
• 单一同位素质量: 368.15182627
• SMILES: S1(=O)(=O)CCC(N2CCC(NC(=O)Nc3c(nccc3)O)CC2)CC1
• Canonical SMILES: O=C(Nc1cccnc1O)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H24N4O4S/c21-15-14(2-1-7-17-15)19-16(22)18-12-3-8-20(9-4-12)13-5-10-25(23,24)11-6-13/h1-2,7,12-13H,3-6,8-11H2,(H,17,21)(H2,18,19,22)
• InChIKey: LBFWJOPBLRVVLP-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-hydroxypyridin-3-yl)urea
• IUPAC传统名: 3-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-1-(2-hydroxypyridin-3-yl)urea
• 别名: N-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-N'-(2-hydroxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 10.455501
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.665325
• LogD (pH = 7.4): -1.1734248
• Log P: -0.958844
• 摩尔折射率: 95.913 cm^3
• 极化性: 36.9518 Å^3
• 极化表面积: 111.63 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: 3
• Log P: -1.03
• LOG S: -2.32
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 3