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

• ChemBase编号: 497904
• 分子式: C20H33N3O5
• 平均质量: 395.49312
• 单一同位素质量: 395.24202117
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O)C
• InChI: InChI=1S/C20H33N3O5/c1-21-20(26)13-22(2)11-15-10-18(27-3)4-5-19(15)28-14-17(25)12-23-8-6-16(24)7-9-23/h4-5,10,16-17,24-25H,6-9,11-14H2,1-3H3,(H,21,26)
• InChIKey: WEWNSLZSDGUWJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxyphenyl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-{2-[2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-5-methoxybenzyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.016671
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.3401656
• LogD (pH = 7.4): -1.7459953
• Log P: -0.799614
• 摩尔折射率: 108.0365 cm^3
• 极化性: 42.25152 Å^3
• 极化表面积: 94.5 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: 3
• Log P: 0.15
• LOG S: -3.52
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 10