2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 545524
• 分子式: C19H21NO5S
• 平均质量: 375.43874
• 单一同位素质量: 375.11404378
• SMILES: c1([C@H]2[C@@H](CN(C(=O)COc3cc4c(OCO4)cc3)CC2)O)c(ccs1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21NO5S/c1-12-5-7-26-19(12)14-4-6-20(9-15(14)21)18(22)10-23-13-2-3-16-17(8-13)25-11-24-16/h2-3,5,7-8,14-15,21H,4,6,9-11H2,1H3/t14-,15-/m1/s1
• InChIKey: JWYACNDLMQAMKP-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]ethanone
• 别名: (3S*,4R*)-1-[(1,3-benzodioxol-5-yloxy)acetyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.35946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.257743
• LogD (pH = 7.4): 2.257743
• Log P: 2.257743
• 摩尔折射率: 96.0447 cm^3
• 极化性: 37.530235 Å^3
• 极化表面积: 68.23 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: 5
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.14
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 4