5-methyl-3-(3-phenylpropyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 487311
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)CCCc1ccccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCCc1ccccc1)(C)C1CCNCC1
• InChI: InChI=1S/C18H25N3O2/c1-18(15-9-11-19-12-10-15)16(22)21(17(23)20-18)13-5-8-14-6-3-2-4-7-14/h2-4,6-7,15,19H,5,8-13H2,1H3,(H,20,23)
• InChIKey: MDGNFPKYZYBGHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.896771
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.240884
• LogD (pH = 7.4): -0.5709837
• Log P: 1.8774312
• 摩尔折射率: 89.3444 cm^3
• 极化性: 34.911777 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5