ethyl 4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperazine-1-carboxylate

• ChemBase编号: 717655
• 分子式: C21H33N3O4S
• 平均质量: 423.56942
• 单一同位素质量: 423.21917755
• SMILES: N1(C(=O)OCC)CCN(Cc2c(OCC(CN3CCSCC3)O)cccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H33N3O4S/c1-2-27-21(26)24-9-7-22(8-10-24)15-18-5-3-4-6-20(18)28-17-19(25)16-23-11-13-29-14-12-23/h3-6,19,25H,2,7-17H2,1H3
• InChIKey: AKJQJGOVRVTROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-{2-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]benzyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5638496
• LogD (pH = 7.4): 0.9743836
• Log P: 1.5565526
• 摩尔折射率: 117.0991 cm^3
• 极化性: 45.811523 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.0
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7