1-(2-methoxy-5-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 395969
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(c2ncccc2)CCN(Cc2cc(OCC(CN(C(C)C)C)O)c(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1OCC(CN(C(C)C)C)O)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C24H36N4O3/c1-19(2)26(3)17-21(29)18-31-23-15-20(8-9-22(23)30-4)16-27-11-13-28(14-12-27)24-7-5-6-10-25-24/h5-10,15,19,21,29H,11-14,16-18H2,1-4H3
• InChIKey: WWSCOWDDLFNYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-5-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2190394
• LogD (pH = 7.4): 0.8334133
• Log P: 2.8760176
• 摩尔折射率: 125.3813 cm^3
• 极化性: 48.39863 Å^3
• 极化表面积: 61.3 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: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.9
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 8