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

• ChemBase编号: 337784
• 分子式: C13H19NO3S
• 平均质量: 269.35986
• 单一同位素质量: 269.10856447
• SMILES: c1([C@H]2[C@@H](CN(C(=O)COC)CC2)O)c(ccs1)C
• Canonical SMILES: COCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C13H19NO3S/c1-9-4-6-18-13(9)10-3-5-14(7-11(10)15)12(16)8-17-2/h4,6,10-11,15H,3,5,7-8H2,1-2H3/t10-,11-/m1/s1
• InChIKey: WQVLITQOXWSFQM-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-methoxyethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-methoxyethanone
• 别名: (3S*,4R*)-1-(methoxyacetyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.362189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94348437
• LogD (pH = 7.4): 0.9434843
• Log P: 0.94348437
• 摩尔折射率: 70.7691 cm^3
• 极化性: 27.308893 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.08
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3