N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

• ChemBase编号: 429617
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: C1(=O)N(CC(=O)N(CC2CN(Cc3c(OC)cccc3)CCC2)CCN(C)C)CCO1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)CN1CCOC1=O)CCN(C)C
• InChI: InChI=1S/C23H36N4O4/c1-24(2)11-12-26(22(28)18-27-13-14-31-23(27)29)16-19-7-6-10-25(15-19)17-20-8-4-5-9-21(20)30-3/h4-5,8-9,19H,6-7,10-18H2,1-3H3
• InChIKey: CANLMOCJWGDPJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-2-(2-oxo-1,3-oxazolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 18.372637
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.572963
• LogD (pH = 7.4): -1.0559157
• Log P: 1.0976328
• 摩尔折射率: 120.8793 cm^3
• 极化性: 47.022194 Å^3
• 极化表面积: 65.56 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: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: 0.29
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 8