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

• ChemBase编号: 777011
• 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)CNCCc1c(F)cccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCc1ccccc1F
• InChI: InChI=1S/C24H34FN3O3/c1-27-11-13-28(14-12-27)17-21(29)18-31-24-15-22(30-2)8-7-20(24)16-26-10-9-19-5-3-4-6-23(19)25/h3-8,15,21,26,29H,9-14,16-18H2,1-2H3
• InChIKey: QKAQGLLFZNFADB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078904
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0203094
• LogD (pH = 7.4): 0.20882599
• Log P: 2.6075175
• 摩尔折射率: 121.8481 cm^3
• 极化性: 47.41532 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: 2.09
• LOG S: -1.89
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10