ethyl 1-({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carboxylate

• ChemBase编号: 697126
• 分子式: C24H39N3O4
• 平均质量: 433.58416
• 单一同位素质量: 433.29405674
• SMILES: C(=O)(C1CCN(Cc2cc(OCC(CN3CCN(CC3)CC)O)ccc2)CC1)OCC
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cccc(c1)OCC(CN1CCN(CC1)CC)O
• InChI: InChI=1S/C24H39N3O4/c1-3-25-12-14-27(15-13-25)18-22(28)19-31-23-7-5-6-20(16-23)17-26-10-8-21(9-11-26)24(29)30-4-2/h5-7,16,21-22,28H,3-4,8-15,17-19H2,1-2H3
• InChIKey: AMJBBQVULPPKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)piperidine-4-carboxylate
• 别名: ethyl 1-{3-[3-(4-ethyl-1-piperazinyl)-2-hydroxypropoxy]benzyl}-4-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.87
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.1807475
• LogD (pH = 7.4): 0.33748233
• Log P: 1.925021
• 摩尔折射率: 123.7438 cm^3
• 极化性: 48.655678 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 14.078925
• 质子受体: 6