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

• ChemBase编号: 831967
• 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)(Cc1c(C)cccc1)C1CCNCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C(=O)NC(C1=O)(Cc1ccccc1C)C1CCNCC1
• InChI: InChI=1S/C19H26N4O3/c1-13-5-3-4-6-14(13)11-19(15-7-9-21-10-8-15)17(25)23(18(26)22-19)12-16(24)20-2/h3-6,15,21H,7-12H2,1-2H3,(H,20,24)(H,22,26)
• InChIKey: FJXMDILUBUULPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.579345
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.634117
• LogD (pH = 7.4): -1.9641485
• Log P: 0.42946357
• 摩尔折射率: 97.8395 cm^3
• 极化性: 37.904858 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: 1.06
• LOG S: -2.72
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5