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

• ChemBase编号: 330836
• 分子式: C24H35N3O3
• 平均质量: 413.553
• 单一同位素质量: 413.267842
• SMILES: c1(c(ccc(c1)OC)CNCc1c(C)cccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCc1ccccc1C
• InChI: InChI=1S/C24H35N3O3/c1-19-6-4-5-7-20(19)15-25-16-21-8-9-23(29-3)14-24(21)30-18-22(28)17-27-12-10-26(2)11-13-27/h4-9,14,22,25,28H,10-13,15-18H2,1-3H3
• InChIKey: IGBHTUAZWCQBFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({[(2-methylphenyl)methyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[(2-methylbenzyl)amino]methyl}phenoxy)-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): -2.705956
• LogD (pH = 7.4): 0.735631
• Log P: 2.6895757
• 摩尔折射率: 121.9179 cm^3
• 极化性: 47.771984 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: 1.46
• LOG S: -1.44
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9