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

• ChemBase编号: 562259
• 分子式: C22H36N2O5
• 平均质量: 408.53164
• 单一同位素质量: 408.26242226
• SMILES: N1(CC(COc2c(cc(cc2)CNCC2(O)CCCCC2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCC2(O)CCCCC2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H36N2O5/c1-27-21-13-18(14-23-17-22(26)7-3-2-4-8-22)5-6-20(21)29-16-19(25)15-24-9-11-28-12-10-24/h5-6,13,19,23,25-26H,2-4,7-12,14-17H2,1H3
• InChIKey: CMAZAGUOGOXSCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]methyl}cyclohexan-1-ol
• IUPAC传统名: 1-{[({4-[2-hydroxy-3-(morpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]methyl}cyclohexan-1-ol
• 别名: 1-[({4-[2-hydroxy-3-(4-morpholinyl)propoxy]-3-methoxybenzyl}amino)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 13.91599
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -2.7835708
• LogD (pH = 7.4): -0.5499024
• Log P: 1.4189985
• 摩尔折射率: 112.4846 cm^3
• 极化性: 44.67732 Å^3
• 极化表面积: 83.42 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: 7
• 质子供体: 3
• Log P: 1.86
• LOG S: -1.85
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 9