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

• ChemBase编号: 370975
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: N1(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)Cc1cccc(c1)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C20H33N3O4/c24-11-8-21-4-6-22(7-5-21)15-18-2-1-3-20(14-18)27-17-19(25)16-23-9-12-26-13-10-23/h1-3,14,19,24-25H,4-13,15-17H2
• InChIKey: MRYMCOGUIUFJNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.838882 Å^3
• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.065712
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.603494
• LogD (pH = 7.4): -0.75055915
• Log P: 0.08379801
• 摩尔折射率: 106.4624 cm^3

Provided by Chembridge

• 极化表面积: 68.64 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 2
• Log P: 1.06
• LOG S: 0.82