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

• ChemBase编号: 522613
• 分子式: C24H33F2N3O3
• 平均质量: 449.5339264
• 单一同位素质量: 449.24899837
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2cc(c(cc2)F)F)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C24H33F2N3O3/c1-3-28-8-10-29(11-9-28)16-20(30)17-32-23-7-5-19(13-24(23)31-2)15-27-14-18-4-6-21(25)22(26)12-18/h4-7,12-13,20,27,30H,3,8-11,14-17H2,1-2H3
• InChIKey: BFKRXPCNAJIDOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6840515
• LogD (pH = 7.4): 0.77297294
• Log P: 2.8183663
• 摩尔折射率: 122.0581 cm^3
• 极化性: 47.164974 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: 1.44
• LOG S: -2.46
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9