(3S,4R)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 472680
• 分子式: C22H27NO2S
• 平均质量: 369.52028
• 单一同位素质量: 369.17625011
• SMILES: c1([C@H]2[C@@H](CN(CC2)Cc2ccc(C#CC(O)(C)C)cc2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C22H27NO2S/c1-16-10-13-26-21(16)19-9-12-23(15-20(19)24)14-18-6-4-17(5-7-18)8-11-22(2,3)25/h4-7,10,13,19-20,24-25H,9,12,14-15H2,1-3H3/t19-,20-/m1/s1
• InChIKey: IJYJHGJVEQBBMZ-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.625626
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2301458
• LogD (pH = 7.4): 2.995514
• Log P: 4.018831
• 摩尔折射率: 106.1619 cm^3
• 极化性: 41.431694 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.52
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5