5-(2-phenylethyl)-5-[1-(3-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 373205
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H31N3O2/c29-23-25(27-24(30)26-23,16-13-21-10-5-2-6-11-21)22-14-18-28(19-15-22)17-7-12-20-8-3-1-4-9-20/h1-6,8-11,22H,7,12-19H2,(H2,26,27,29,30)
• InChIKey: ZDOINIBUFSKHFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-phenylethyl)-5-[1-(3-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-phenylethyl)-5-[1-(3-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(2-phenylethyl)-5-[1-(3-phenylpropyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.241168
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91727376
• LogD (pH = 7.4): 2.348948
• Log P: 3.948025
• 摩尔折射率: 118.9624 cm^3
• 极化性: 46.280354 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -5.12
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8