ethyl 4-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazine-1-carboxylate

• ChemBase编号: 714519
• 分子式: C21H33N3O5
• 平均质量: 407.50382
• 单一同位素质量: 407.24202117
• SMILES: N1(C(=O)OCC)CCN(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1cccc(c1)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H33N3O5/c1-2-28-21(26)24-8-6-22(7-9-24)15-18-4-3-5-20(14-18)29-17-19(25)16-23-10-12-27-13-11-23/h3-5,14,19,25H,2,6-13,15-17H2,1H3
• InChIKey: BVVLFYQNWSXEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-({3-[2-hydroxy-3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazine-1-carboxylate
• 别名: ethyl 4-{3-[2-hydroxy-3-(4-morpholinyl)propoxy]benzyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2148724
• LogD (pH = 7.4): 0.8585684
• Log P: 0.9768934
• 摩尔折射率: 110.8135 cm^3
• 极化性: 43.454807 Å^3
• 极化表面积: 74.71 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: 7
• 质子供体: 1
• Log P: 2.34
• LOG S: -1.83
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 7