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

• ChemBase编号: 498078
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(CC(COc2c(cc(CN(Cc3cnccc3)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(Cc1cccnc1)C)O
• InChI: InChI=1S/C24H36N4O3/c1-4-27-10-12-28(13-11-27)18-22(29)19-31-23-8-7-20(14-24(23)30-3)16-26(2)17-21-6-5-9-25-15-21/h5-9,14-15,22,29H,4,10-13,16-19H2,1-3H3
• InChIKey: OCMRXBHYOKHBOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2884636
• LogD (pH = 7.4): 0.21026357
• Log P: 1.6983379
• 摩尔折射率: 124.7631 cm^3
• 极化性: 48.784615 Å^3
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.81
• LOG S: -0.52
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9