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

• ChemBase编号: 689337
• 分子式: C24H34FN3O3
• 平均质量: 431.5434632
• 单一同位素质量: 431.25842018
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(Cc1ccc(F)cc1)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H34FN3O3/c1-26-10-12-28(13-11-26)17-22(29)18-31-24-14-23(30-3)9-6-20(24)16-27(2)15-19-4-7-21(25)8-5-19/h4-9,14,22,29H,10-13,15-18H2,1-3H3
• InChIKey: ZEISMTVWPNZWAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(4-fluorophenyl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-{[(4-fluorobenzyl)(methyl)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: 1
• LogD (pH = 5.5): -1.9583111
• LogD (pH = 7.4): 1.4871386
• Log P: 2.7019043
• 摩尔折射率: 122.3878 cm^3
• 极化性: 47.48757 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: 2.23
• LOG S: -0.95
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9