1-{[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol

• ChemBase编号: 640204
• 分子式: C21H34N2O3S
• 平均质量: 394.57126
• 单一同位素质量: 394.22901396
• SMILES: N1(CC(COc2c(CNCC3(O)CCCCC3)cccc2)O)CCSCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCC1(O)CCCCC1
• InChI: InChI=1S/C21H34N2O3S/c24-19(15-23-10-12-27-13-11-23)16-26-20-7-3-2-6-18(20)14-22-17-21(25)8-4-1-5-9-21/h2-3,6-7,19,22,24-25H,1,4-5,8-17H2
• InChIKey: QYMFVZFXNJBRCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol
• IUPAC传统名: 1-{[({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol
• 别名: 1-[({2-[2-hydroxy-3-(4-thiomorpholinyl)propoxy]benzyl}amino)methyl]cyclohexanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.916209
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.175337
• LogD (pH = 7.4): 0.010393159
• Log P: 2.156329
• 摩尔折射率: 112.307 cm^3
• 极化性: 44.521065 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 9

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.86
• LOG S: -2.67
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 9