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

• ChemBase编号: 518016
• 分子式: C20H34N4O4
• 平均质量: 394.50836
• 单一同位素质量: 394.25800559
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(Cc1ccc(cc1OCC(CN1CCN(CC1)C)O)OC)C
• InChI: InChI=1S/C20H34N4O4/c1-21-20(26)14-23(3)12-16-5-6-18(27-4)11-19(16)28-15-17(25)13-24-9-7-22(2)8-10-24/h5-6,11,17,25H,7-10,12-15H2,1-4H3,(H,21,26)
• InChIKey: YIVMYEDHKHPZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-{2-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-4-methoxybenzyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.034706
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.8174782
• LogD (pH = 7.4): -1.1203829
• Log P: -0.27055404
• 摩尔折射率: 110.3623 cm^3
• 极化性: 43.143967 Å^3
• 极化表面积: 77.51 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: 7
• 质子供体: 2
• Log P: -0.11
• LOG S: -3.29
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 10