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

• ChemBase编号: 338306
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: C(=O)(C1CCN(Cc2cc(OCC(CN3CCOCC3)O)ccc2)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cccc(c1)OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H34N2O5/c1-2-28-22(26)19-6-8-23(9-7-19)15-18-4-3-5-21(14-18)29-17-20(25)16-24-10-12-27-13-11-24/h3-5,14,19-20,25H,2,6-13,15-17H2,1H3
• InChIKey: DXUVCECOKZYWPV-UHFFFAOYSA-N

名称和登记号

名称

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

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): -2.004392
• LogD (pH = 7.4): 0.82531273
• Log P: 1.5025932
• 摩尔折射率: 112.0196 cm^3
• 极化性: 44.147305 Å^3
• 极化表面积: 71.47 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: 1
• Log P: 1.74
• LOG S: -1.98
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 8