1-(4-ethylpiperazin-1-yl)-3-(2-methoxy-4-{[methyl(2-phenylethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 337097
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N1(CC(COc2c(cc(CN(CCc3ccccc3)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(CCc1ccccc1)C)O
• InChI: InChI=1S/C26H39N3O3/c1-4-28-14-16-29(17-15-28)20-24(30)21-32-25-11-10-23(18-26(25)31-3)19-27(2)13-12-22-8-6-5-7-9-22/h5-11,18,24,30H,4,12-17,19-21H2,1-3H3
• InChIKey: HQJRMAAGEQIJPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(2-methoxy-4-{[methyl(2-phenylethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-(2-methoxy-4-{[methyl(2-phenylethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-(2-methoxy-4-{[methyl(2-phenylethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7879527
• LogD (pH = 7.4): 0.50508744
• Log P: 3.2046714
• 摩尔折射率: 131.675 cm^3
• 极化性: 51.464996 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -1.85
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10