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

• ChemBase编号: 729809
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: c1([C@H]2[C@@H](CN(C(=O)COc3cnccc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)COc1cccnc1
• InChI: InChI=1S/C17H20N2O3S/c1-12-5-8-23-17(12)14-4-7-19(10-15(14)20)16(21)11-22-13-3-2-6-18-9-13/h2-3,5-6,8-9,14-15,20H,4,7,10-11H2,1H3/t14-,15-/m1/s1
• InChIKey: SFYCYMNPRISQHY-HUUCEWRRSA-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-(pyridin-3-yloxy)ethan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-(pyridin-3-yloxy)ethanone
• 别名: (3S*,4R*)-4-(3-methyl-2-thienyl)-1-[(pyridin-3-yloxy)acetyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.359445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3511772
• LogD (pH = 7.4): 1.4159287
• Log P: 1.416837
• 摩尔折射率: 88.1209 cm^3
• 极化性: 34.132217 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.28
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4