ethyl 2-[({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate

• ChemBase编号: 715171
• 分子式: C21H35N3O5
• 平均质量: 409.5197
• 单一同位素质量: 409.25767124
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC(=O)OCC)C)OC)O)CCN(CC1)C
• Canonical SMILES: CCOC(=O)CN(Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC)C
• InChI: InChI=1S/C21H35N3O5/c1-5-28-21(26)15-23(3)13-17-6-7-19(27-4)20(12-17)29-16-18(25)14-24-10-8-22(2)9-11-24/h6-7,12,18,25H,5,8-11,13-16H2,1-4H3
• InChIKey: KPCLHYRULFFBQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[({3-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]acetate
• 别名: ethyl N-{3-[2-hydroxy-3-(4-methyl-1-piperazinyl)propoxy]-4-methoxybenzyl}-N-methylglycinate

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.078741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4060879
• LogD (pH = 7.4): 0.008182344
• Log P: 0.81541455
• 摩尔折射率: 113.1611 cm^3
• 极化性: 44.54639 Å^3
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 12

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.55
• LOG S: -0.37
• 极化表面积: 74.71 Å^2
• 可自由旋转的化学键: 9