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

• ChemBase编号: 772027
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1C(=O)C(NC1=O)(C1CCNCC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C17H23N3O2/c21-15-17(20-16(22)19-15,14-8-11-18-12-9-14)10-4-7-13-5-2-1-3-6-13/h1-3,5-6,14,18H,4,7-12H2,(H2,19,20,21,22)
• InChIKey: MTXAESIDWPFKID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.430259
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.3766878
• LogD (pH = 7.4): -0.7055525
• Log P: 1.305679
• 摩尔折射率: 84.3001 cm^3
• 极化性: 32.99581 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 2.19
• LOG S: -3.27
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5