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

• ChemBase编号: 680920
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: c1([C@H]2[C@@H](CN(C(=O)C=C(C)C)CC2)O)c(ccs1)C
• Canonical SMILES: CC(=CC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C)C
• InChI: InChI=1S/C15H21NO2S/c1-10(2)8-14(18)16-6-4-12(13(17)9-16)15-11(3)5-7-19-15/h5,7-8,12-13,17H,4,6,9H2,1-3H3/t12-,13-/m1/s1
• InChIKey: JJSUCUHHKFLAJQ-CHWSQXEVSA-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]-3-methylbut-2-en-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-methylbut-2-en-1-one
• 别名: (3S*,4R*)-1-(3-methylbut-2-enoyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.503894
• LogD (pH = 7.4): 2.503895
• Log P: 2.503895
• 摩尔折射率: 78.9189 cm^3
• 极化性: 30.013824 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.57
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2