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

• ChemBase编号: 556883
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N1(CC(COc2cc(CNCC3(O)CCCCC3)ccc2)O)CCOCC1
• Canonical SMILES: OC(CN1CCOCC1)COc1cccc(c1)CNCC1(O)CCCCC1
• InChI: InChI=1S/C21H34N2O4/c24-19(15-23-9-11-26-12-10-23)16-27-20-6-4-5-18(13-20)14-22-17-21(25)7-2-1-3-8-21/h4-6,13,19,22,24-25H,1-3,7-12,14-17H2
• InChIKey: XKOZEBVPPOWHTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916121
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.727808
• LogD (pH = 7.4): -0.47214097
• Log P: 1.5766697
• 摩尔折射率: 106.0214 cm^3
• 极化性: 42.15136 Å^3
• 极化表面积: 74.19 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: 3
• Log P: 2.12
• LOG S: -1.85
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9