4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 462297
• 分子式: C13H24N2O5S
• 平均质量: 320.40506
• 单一同位素质量: 320.14059288
• SMILES: S1(=O)(=O)CCN(CC2(C(=O)N(CCC2)CCOC)O)CC1
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H24N2O5S/c1-20-8-5-15-4-2-3-13(17,12(15)16)11-14-6-9-21(18,19)10-7-14/h17H,2-11H2,1H3
• InChIKey: ZTYZYIGICSGVDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• 别名: 3-[(1,1-dioxidothiomorpholin-4-yl)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0808299
• LogD (pH = 7.4): -2.0745316
• Log P: -2.0744467
• 摩尔折射率: 77.8769 cm^3
• 极化性: 31.553888 Å^3
• 极化表面积: 87.15 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: 6
• 质子供体: 1
• Log P: -1.75
• LOG S: -1.35
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5