2-[4-methyl-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 775763
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(C)C1CCNCC1)NCc1ccccc1C
• InChI: InChI=1S/C19H26N4O3/c1-13-5-3-4-6-14(13)11-21-16(24)12-23-17(25)19(2,22-18(23)26)15-7-9-20-10-8-15/h3-6,15,20H,7-12H2,1-2H3,(H,21,24)(H,22,26)
• InChIKey: KNIDISGBKGLAJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methyl-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-[4-methyl-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: N-(2-methylbenzyl)-2-(4-methyl-2,5-dioxo-4-piperidin-4-ylimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.657812
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.565973
• LogD (pH = 7.4): -1.8960435
• Log P: 0.5148513
• 摩尔折射率: 97.8331 cm^3
• 极化性: 37.903114 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.88
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5