3-hydroxy-1-(2-methoxyethyl)-3-{[(thiophen-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 529834
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: C1(=O)C(O)(CNCc2sccc2)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNCc1cccs1
• InChI: InChI=1S/C14H22N2O3S/c1-19-8-7-16-6-3-5-14(18,13(16)17)11-15-10-12-4-2-9-20-12/h2,4,9,15,18H,3,5-8,10-11H2,1H3
• InChIKey: AORIPGLJFRODRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(thiophen-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(thiophen-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-{[(2-thienylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450968
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.189888
• LogD (pH = 7.4): -0.48288023
• Log P: 0.519503
• 摩尔折射率: 78.4829 cm^3
• 极化性: 30.750778 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -2.96
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7