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

• ChemBase编号: 643555
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(Cc1cnccc1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1cccnc1)C
• InChI: InChI=1S/C23H34N4O3/c1-25-9-11-27(12-10-25)17-21(28)18-30-23-13-22(29-3)7-6-20(23)16-26(2)15-19-5-4-8-24-14-19/h4-8,13-14,21,28H,9-12,15-18H2,1-3H3
• InChIKey: IHTOKCPFJKZWHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0178525
• LogD (pH = 7.4): 0.28988326
• Log P: 1.3415298
• 摩尔折射率: 120.0145 cm^3
• 极化性: 46.94024 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: 7
• 质子供体: 1
• Log P: 0.59
• LOG S: 0.11
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9