1-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 717775
• 分子式: C21H37N3O4
• 平均质量: 395.53618
• 单一同位素质量: 395.27840668
• SMILES: N1(CC(COc2c(ccc(c2)CNCC(OC)(C)C)OC)O)CCN(CC1)C
• Canonical SMILES: COC(CNCc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC)(C)C
• InChI: InChI=1S/C21H37N3O4/c1-21(2,27-5)16-22-13-17-6-7-19(26-4)20(12-17)28-15-18(25)14-24-10-8-23(3)9-11-24/h6-7,12,18,22,25H,8-11,13-16H2,1-5H3
• InChIKey: XMWSFJSQNSPPQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[(2-methoxy-2-methylpropyl)amino]methyl}phenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078747
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.569211
• LogD (pH = 7.4): -1.4714775
• Log P: 1.1018574
• 摩尔折射率: 112.3646 cm^3
• 极化性: 44.46386 Å^3
• 极化表面积: 66.43 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: 7
• 质子供体: 2
• Log P: 0.24
• LOG S: -0.73
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 9