1-(4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 375192
• 分子式: C21H35N3O5
• 平均质量: 409.5197
• 单一同位素质量: 409.25767124
• SMILES: N1(Cc2cc(c(OCC(CN3CCOCC3)O)cc2)OC)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H35N3O5/c1-27-21-14-18(15-23-6-4-22(5-7-23)8-11-25)2-3-20(21)29-17-19(26)16-24-9-12-28-13-10-24/h2-3,14,19,25-26H,4-13,15-17H2,1H3
• InChIKey: QRBLXXGYYKEDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}-2-methoxyphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(4-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}-2-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.065536
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -3.59698
• LogD (pH = 7.4): -0.8270266
• Log P: -0.07387325
• 摩尔折射率: 112.9256 cm^3
• 极化性: 44.36739 Å^3
• 极化表面积: 77.87 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: 8
• 质子供体: 2
• Log P: 0.72
• LOG S: 0.87
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 9