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

• ChemBase编号: 333960
• 分子式: C24H34FN3O3
• 平均质量: 431.5434632
• 单一同位素质量: 431.25842018
• SMILES: c1(c(ccc(c1)OC)CNCc1c(ccc(c1)F)C)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCc1cc(F)ccc1C
• InChI: InChI=1S/C24H34FN3O3/c1-18-4-6-21(25)12-20(18)15-26-14-19-5-7-23(30-3)13-24(19)31-17-22(29)16-28-10-8-27(2)9-11-28/h4-7,12-13,22,26,29H,8-11,14-17H2,1-3H3
• InChIKey: WAWAJYQBFKXUOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3925636
• LogD (pH = 7.4): 1.1021327
• Log P: 2.8322778
• 摩尔折射率: 122.1343 cm^3
• 极化性: 47.410793 Å^3
• 极化表面积: 57.2 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: 2
• Log P: 1.6
• LOG S: -1.79
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9