3-(2-hydroxyethyl)-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 459324
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)CCO
• Canonical SMILES: OCCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C18H25N3O3/c22-13-12-21-16(23)18(20-17(21)24,15-7-10-19-11-8-15)9-6-14-4-2-1-3-5-14/h1-5,15,19,22H,6-13H2,(H,20,24)
• InChIKey: AUJOWUUSUVGNHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyethyl)-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(2-hydroxyethyl)-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(2-hydroxyethyl)-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.703841
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.287791
• LogD (pH = 7.4): -1.6178551
• Log P: 0.8012286
• 摩尔折射率: 90.8881 cm^3
• 极化性: 35.541832 Å^3
• 极化表面积: 81.67 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: 1.35
• LOG S: -2.77
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 6