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

• ChemBase编号: 783628
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)CC(=O)NCC
• Canonical SMILES: CCNC(=O)CN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H28N4O3/c1-2-22-17(25)14-24-18(26)20(23-19(24)27,16-9-12-21-13-10-16)11-8-15-6-4-3-5-7-15/h3-7,16,21H,2,8-14H2,1H3,(H,22,25)(H,23,27)
• InChIKey: FPKLAYGQSRPISG-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-ethylacetamide
• IUPAC传统名: 2-[2,5-dioxo-4-(2-phenylethyl)-4-(piperidin-4-yl)imidazolidin-1-yl]-N-ethylacetamide
• 别名: 2-[2,5-dioxo-4-(2-phenylethyl)-4-piperidin-4-ylimidazolidin-1-yl]-N-ethylacetamide

理论计算性质

JChem

• Acid pKa: 11.668791
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3461642
• LogD (pH = 7.4): -1.6762269
• Log P: 0.73717606
• 摩尔折射率: 102.1479 cm^3
• 极化性: 39.817963 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.55
• LOG S: -3.24
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 7