2-[2,5-dioxo-4-(2-phenylethyl)-4-(piperidin-4-yl)imidazolidin-1-yl]-N-methylacetamide

• ChemBase编号: 520598
• 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)(CCc1ccccc1)C1CCNCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C19H26N4O3/c1-20-16(24)13-23-17(25)19(22-18(23)26,15-8-11-21-12-9-15)10-7-14-5-3-2-4-6-14/h2-6,15,21H,7-13H2,1H3,(H,20,24)(H,22,26)
• InChIKey: DQHXFAIZWMAMPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.632132
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.7029715
• LogD (pH = 7.4): -2.033026
• Log P: 0.3725078
• 摩尔折射率: 97.3993 cm^3
• 极化性: 37.980724 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: 1.02
• LOG S: -2.69
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6