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

• ChemBase编号: 493182
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(ccc(c1)OC)CNCCc1ccccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCc1ccccc1
• InChI: InChI=1S/C24H35N3O3/c1-26-12-14-27(15-13-26)18-22(28)19-30-24-16-23(29-2)9-8-21(24)17-25-11-10-20-6-4-3-5-7-20/h3-9,16,22,25,28H,10-15,17-19H2,1-2H3
• InChIKey: OOUTVJNESRGADL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078907
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2268698
• LogD (pH = 7.4): -0.13122122
• Log P: 2.4648156
• 摩尔折射率: 121.6317 cm^3
• 极化性: 47.77483 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 1.95
• LOG S: -1.64
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10