1-{2-[(benzylamino)methyl]-5-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 659488
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: c1(c(ccc(c1)OC)CNCc1ccccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-25-10-12-26(13-11-25)17-21(27)18-29-23-14-22(28-2)9-8-20(23)16-24-15-19-6-4-3-5-7-19/h3-9,14,21,24,27H,10-13,15-18H2,1-2H3
• InChIKey: GPIHHSGDQXTXJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078902
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.172829
• LogD (pH = 7.4): 0.28847975
• Log P: 2.1761544
• 摩尔折射率: 116.8767 cm^3
• 极化性: 46.006153 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: 1.01
• LOG S: -1.17
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9