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

• ChemBase编号: 586609
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N1(CC(COc2c(cc(CN(Cc3ccc(cc3)C)C)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(Cc1ccc(cc1)C)C)O
• InChI: InChI=1S/C26H39N3O3/c1-5-28-12-14-29(15-13-28)19-24(30)20-32-25-11-10-23(16-26(25)31-4)18-27(3)17-22-8-6-21(2)7-9-22/h6-11,16,24,30H,5,12-15,17-20H2,1-4H3
• InChIKey: JKMCBIGVANZNDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({methyl[(4-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({methyl[(4-methylphenyl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-(2-methoxy-4-{[methyl(4-methylbenzyl)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): -2.1617205
• LogD (pH = 7.4): 1.3633947
• Log P: 3.4294317
• 摩尔折射率: 131.9612 cm^3
• 极化性: 51.461864 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: 2.8
• LOG S: -1.78
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9