1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-methanesulfonylethan-1-one

• ChemBase编号: 749115
• 分子式: C13H19NO4S2
• 平均质量: 317.42426
• 单一同位素质量: 317.07555009
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CS(=O)(=O)C)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CS(=O)(=O)C
• InChI: InChI=1S/C13H19NO4S2/c1-9-4-6-19-13(9)10-3-5-14(7-11(10)15)12(16)8-20(2,17)18/h4,6,10-11,15H,3,5,7-8H2,1-2H3/t10-,11-/m1/s1
• InChIKey: QEPMCZJITRAQNH-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-methanesulfonylethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-methanesulfonylethanone
• 别名: (3S*,4R*)-1-[(methylsulfonyl)acetyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.542818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.025861982
• LogD (pH = 7.4): -0.055611152
• Log P: -0.025469178
• 摩尔折射率: 78.0406 cm^3
• 极化性: 30.851566 Å^3
• 极化表面积: 74.68 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.72
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 3