2-[({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetamide

• ChemBase编号: 737000
• 分子式: C17H25N3O5
• 平均质量: 351.3975
• 单一同位素质量: 351.17942092
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC(=O)N
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCC(=O)N
• InChI: InChI=1S/C17H25N3O5/c1-24-13-6-3-5-12(15(13)25-2)10-20-8-4-7-17(23,16(20)22)11-19-9-14(18)21/h3,5-6,19,23H,4,7-11H2,1-2H3,(H2,18,21)
• InChIKey: ZXSSFXQRYOPOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetamide
• IUPAC传统名: 2-[({1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl}methyl)amino]acetamide
• 别名: N~2~-{[1-(2,3-dimethoxybenzyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}glycinamide

理论计算性质

JChem

• Acid pKa: 12.44921
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2618785
• LogD (pH = 7.4): -1.5485667
• Log P: -0.9907047
• 摩尔折射率: 91.3827 cm^3
• 极化性: 35.83007 Å^3
• 极化表面积: 114.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.96
• LOG S: -2.25
• 极化表面积: 114.12 Å^2
• 可自由旋转的化学键: 8