ethyl 2-[({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)(methyl)amino]acetate

• ChemBase编号: 478661
• 分子式: C21H34N2O6
• 平均质量: 410.50446
• 单一同位素质量: 410.24168682
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O)C
• InChI: InChI=1S/C21H34N2O6/c1-4-28-21(26)14-22(2)12-16-11-19(27-3)5-6-20(16)29-15-18(25)13-23-9-7-17(24)8-10-23/h5-6,11,17-18,24-25H,4,7-10,12-15H2,1-3H3
• InChIKey: AVHVCTVQLIOEIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)(methyl)amino]acetate
• 别名: ethyl N-{2-[2-hydroxy-3-(4-hydroxy-1-piperidinyl)propoxy]-5-methoxybenzyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.6585383
• LogD (pH = 7.4): -0.6317646
• Log P: 0.28635454
• 摩尔折射率: 110.8353 cm^3
• 极化性: 43.654602 Å^3
• 极化表面积: 91.7 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.43
• 极化表面积: 91.7 Å^2
• 可自由旋转的化学键: 9