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

• ChemBase编号: 470945
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2cc(ccc2)C)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCc1cccc(c1)C)O
• InChI: InChI=1S/C25H37N3O3/c1-4-27-10-12-28(13-11-27)18-23(29)19-31-24-9-8-22(15-25(24)30-3)17-26-16-21-7-5-6-20(2)14-21/h5-9,14-15,23,26,29H,4,10-13,16-19H2,1-3H3
• InChIKey: BEZLZIHSFXXBJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6977487
• LogD (pH = 7.4): 0.5749381
• Log P: 3.0463836
• 摩尔折射率: 126.6665 cm^3
• 极化性: 49.61744 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: 1.73
• LOG S: -2.32
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9