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

• ChemBase编号: 768735
• 分子式: C14H18F3NO2S
• 平均质量: 321.3584296
• 单一同位素质量: 321.10103448
• SMILES: c1([C@H]2[C@@H](CN(C(=O)CCC(F)(F)F)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C14H18F3NO2S/c1-9-4-7-21-13(9)10-3-6-18(8-11(10)19)12(20)2-5-14(15,16)17/h4,7,10-11,19H,2-3,5-6,8H2,1H3/t10-,11-/m1/s1
• InChIKey: HOPCGJDCIUPRIK-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362312
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4528718
• LogD (pH = 7.4): 2.4528718
• Log P: 2.452872
• 摩尔折射率: 74.3269 cm^3
• 极化性: 27.84178 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.58
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3