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

• ChemBase编号: 437846
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1F)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C24H28FN3O2/c25-21-11-5-4-10-19(21)17-24(22(29)26-23(30)27-24)20-12-15-28(16-13-20)14-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-11,20H,6,9,12-17H2,(H2,26,27,29,30)
• InChIKey: MOKAQZGFFDZMBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.898226
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6247363
• LogD (pH = 7.4): 2.069102
• Log P: 3.3422964
• 摩尔折射率: 114.5778 cm^3
• 极化性: 44.08427 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7