2-[4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]-N-(propan-2-yl)acetamide

• ChemBase编号: 338415
• 分子式: C23H38N4O3S
• 平均质量: 450.63782
• 单一同位素质量: 450.2664621
• SMILES: C(=O)(NC(C)C)CN1CCN(Cc2c(OCC(CN3CCSCC3)O)cccc2)CC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C23H38N4O3S/c1-19(2)24-23(29)17-26-9-7-25(8-10-26)15-20-5-3-4-6-22(20)30-18-21(28)16-27-11-13-31-14-12-27/h3-6,19,21,28H,7-18H2,1-2H3,(H,24,29)
• InChIKey: GAYKUJKMAMPEJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperazin-1-yl]-N-isopropylacetamide
• 别名: 2-(4-{2-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]benzyl}-1-piperazinyl)-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.056363
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9240017
• LogD (pH = 7.4): 0.2739716
• Log P: 1.021659
• 摩尔折射率: 128.4266 cm^3
• 极化性: 50.32038 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.48
• LOG S: -0.81
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 9