1-(5-{[benzyl(methyl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 691751
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2ccccc2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1ccccc1)C
• InChI: InChI=1S/C24H35N3O3/c1-25-11-13-27(14-12-25)18-22(28)19-30-24-15-21(9-10-23(24)29-3)17-26(2)16-20-7-5-4-6-8-20/h4-10,15,22,28H,11-14,16-19H2,1-3H3
• InChIKey: YOVRLIOTFOZFCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.816773
• LogD (pH = 7.4): 0.7174182
• Log P: 2.5592024
• 摩尔折射率: 122.1714 cm^3
• 极化性: 47.85169 Å^3
• 极化表面积: 48.41 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: 1.74
• LOG S: -0.88
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9