2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide

• ChemBase编号: 596181
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: C(C(=O)N(C1CC(NC(C1)(C)C)(C)C)C)C1N(Cc2c(OCC)cccc2)CCNC1=O
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C25H40N4O3/c1-7-32-21-11-9-8-10-18(21)17-29-13-12-26-23(31)20(29)14-22(30)28(6)19-15-24(2,3)27-25(4,5)16-19/h8-11,19-20,27H,7,12-17H2,1-6H3,(H,26,31)
• InChIKey: IGIAOOGFSIDIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-(2,2,6,6-tetramethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.373468
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3930886
• LogD (pH = 7.4): -1.3691828
• Log P: 1.4423945
• 摩尔折射率: 127.0623 cm^3
• 极化性: 50.003567 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -0.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5