N-[(1-benzylpiperidin-4-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide

• ChemBase编号: 641694
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: N1C(=O)NC(C1=O)CC(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C19H26N4O3/c1-22(17(24)11-16-18(25)21-19(26)20-16)12-15-7-9-23(10-8-15)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H2,20,21,25,26)
• InChIKey: UXYSSQJLXIAXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)-N-methylacetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-2-(2,5-dioxo-4-imidazolidinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.721388
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.865571
• LogD (pH = 7.4): -1.2688267
• Log P: -0.0567652
• 摩尔折射率: 98.0727 cm^3
• 极化性: 37.978607 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 0.02
• LOG S: -3.14
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 6