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

• ChemBase编号: 319442
• 分子式: C26H31F2N3O2
• 平均质量: 455.5400464
• 单一同位素质量: 455.23843369
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(F)cccc2)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C26H31F2N3O2/c1-18(2)16-31-24(32)26(29-25(31)33,15-19-6-5-8-22(27)14-19)21-10-12-30(13-11-21)17-20-7-3-4-9-23(20)28/h3-9,14,18,21H,10-13,15-17H2,1-2H3,(H,29,33)
• InChIKey: BNJRBSGYGFTOCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.482259
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4117193
• LogD (pH = 7.4): 4.166879
• Log P: 4.816091
• 摩尔折射率: 124.0791 cm^3
• 极化性: 47.51685 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 4.98
• LOG S: -5.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6