2-[4-benzyl-2,5-dioxo-4-(piperidin-4-yl)imidazolidin-1-yl]-N-cyclopropylacetamide

• ChemBase编号: 820079
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)CC(=O)NC1CC1
• Canonical SMILES: O=C(CN1C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)NC1CC1
• InChI: InChI=1S/C20H26N4O3/c25-17(22-16-6-7-16)13-24-18(26)20(23-19(24)27,15-8-10-21-11-9-15)12-14-4-2-1-3-5-14/h1-5,15-16,21H,6-13H2,(H,22,25)(H,23,27)
• InChIKey: PALZBBSNUFLWLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5157
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6819725
• LogD (pH = 7.4): -2.0119913
• Log P: 0.3660256
• 摩尔折射率: 100.0095 cm^3
• 极化性: 39.095657 Å^3
• 极化表面积: 90.54 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: 0.96
• LOG S: -2.72
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6