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

• ChemBase编号: 340831
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(CC(COc2ccc(cc2)CNCC(OC)(C)C)O)CCN(CC1)C
• Canonical SMILES: COC(CNCc1ccc(cc1)OCC(CN1CCN(CC1)C)O)(C)C
• InChI: InChI=1S/C20H35N3O3/c1-20(2,25-4)16-21-13-17-5-7-19(8-6-17)26-15-18(24)14-23-11-9-22(3)10-12-23/h5-8,18,21,24H,9-16H2,1-4H3
• InChIKey: HTGKQSGTBGDRTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078932
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.481589
• LogD (pH = 7.4): -1.480323
• Log P: 1.2595288
• 摩尔折射率: 105.9014 cm^3
• 极化性: 41.946888 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.5
• LOG S: -0.76
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9