1-(4-ethylpiperazin-1-yl)-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 660777
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(CC(COc2c(cc(CN(CC(=C)C)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(CC(=C)C)C)O
• InChI: InChI=1S/C22H37N3O3/c1-6-24-9-11-25(12-10-24)16-20(26)17-28-21-8-7-19(13-22(21)27-5)15-23(4)14-18(2)3/h7-8,13,20,26H,2,6,9-12,14-17H2,1,3-5H3
• InChIKey: SSMWNEBWAWQRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-(2-methoxy-4-{[methyl(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.444378
• LogD (pH = 7.4): 0.07672594
• Log P: 2.1661482
• 摩尔折射率: 115.7521 cm^3
• 极化性: 45.37901 Å^3
• 极化表面积: 48.41 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: 1
• Log P: 1.71
• LOG S: -0.71
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9