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

• ChemBase编号: 382734
• 分子式: C24H34FN3O3
• 平均质量: 431.5434632
• 单一同位素质量: 431.25842018
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2ccc(F)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCc1ccc(cc1)F)O
• InChI: InChI=1S/C24H34FN3O3/c1-3-27-10-12-28(13-11-27)17-22(29)18-31-23-9-6-20(14-24(23)30-2)16-26-15-19-4-7-21(25)8-5-19/h4-9,14,22,26,29H,3,10-13,15-18H2,1-2H3
• InChIKey: XVADZTKMSXNUGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9661756
• LogD (pH = 7.4): 0.41239995
• Log P: 2.6756642
• 摩尔折射率: 121.8417 cm^3
• 极化性: 47.48894 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: 1.37
• LOG S: -2.14
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9