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

• ChemBase编号: 356551
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(CC(COc2c(ccc(c2)CNCc2ccccc2)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CNCc1ccccc1
• InChI: InChI=1S/C23H33N3O3/c1-25-10-12-26(13-11-25)17-21(27)18-29-23-14-20(8-9-22(23)28-2)16-24-15-19-6-4-3-5-7-19/h3-9,14,21,24,27H,10-13,15-18H2,1-2H3
• InChIKey: BDLLXYLFDNFSSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3906984
• LogD (pH = 7.4): -0.10245612
• Log P: 2.1761544
• 摩尔折射率: 116.8767 cm^3
• 极化性: 46.00749 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
• Acid pKa: 14.078744

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -1.47
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9