3-{1-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

• ChemBase编号: 353792
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C1NC(C(=O)N1)CC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C20H26N4O4/c1-13-3-2-4-15(11-13)21-17(25)6-5-14-7-9-24(10-8-14)18(26)12-16-19(27)23-20(28)22-16/h2-4,11,14,16H,5-10,12H2,1H3,(H,21,25)(H2,22,23,27,28)
• InChIKey: NUTWLYNLHONMCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(2,5-dioxoimidazolidin-4-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(2,5-dioxoimidazolidin-4-yl)acetyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.6317005
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7711137
• LogD (pH = 7.4): 0.7686346
• Log P: 0.77114546
• 摩尔折射率: 104.0675 cm^3
• 极化性: 39.456745 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.47
• LOG S: -2.42
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 6