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

• ChemBase编号: 356844
• 分子式: C28H34FN3O3
• 平均质量: 479.5862632
• 单一同位素质量: 479.25842018
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2c(cc(cc2)C)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1ccc(cc1C)C)C
• InChI: InChI=1S/C28H34FN3O3/c1-18(2)17-32-26(34)28(30-27(32)35,16-21-6-5-7-23(29)15-21)22-10-12-31(13-11-22)25(33)24-9-8-19(3)14-20(24)4/h5-9,14-15,18,22H,10-13,16-17H2,1-4H3,(H,30,35)
• InChIKey: JRKWMZXDARPAFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.937021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.056826
• LogD (pH = 7.4): 5.056703
• Log P: 5.0568275
• 摩尔折射率: 134.2742 cm^3
• 极化性: 50.852173 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5