3-hydroxy-1-(2-methoxyethyl)-3-(thiomorpholin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 443473
• 分子式: C13H24N2O3S
• 平均质量: 288.40626
• 单一同位素质量: 288.15076364
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCSCC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCSCC1
• InChI: InChI=1S/C13H24N2O3S/c1-18-8-5-15-4-2-3-13(17,12(15)16)11-14-6-9-19-10-7-14/h17H,2-11H2,1H3
• InChIKey: DFYKDLZWEXFQDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-(thiomorpholin-4-ylmethyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-(4-thiomorpholinylmethyl)-2-piperidinone

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.0
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.2331324
• LogD (pH = 7.4): -1.4787858
• Log P: -0.37364477
• 摩尔折射率: 77.6352 cm^3
• 极化性: 30.352392 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.442754
• 质子受体: 4