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

• ChemBase编号: 350338
• 分子式: C28H32FN3O2
• 平均质量: 461.5709832
• 单一同位素质量: 461.2478555
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2ccc(cc2)CC)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C28H32FN3O2/c1-3-5-15-32-26(33)28(30-27(32)34,19-23-7-6-8-25(29)18-23)24-13-16-31(17-14-24)20-22-11-9-21(4-2)10-12-22/h6-12,18,24H,4,13-17,19-20H2,1-2H3,(H,30,34)
• InChIKey: PFOOUDGZGYIJBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.46

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: false
• Acid pKa: 10.896247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.404351
• LogD (pH = 7.4): 4.099787
• Log P: 5.451589
• 摩尔折射率: 132.8417 cm^3
• 极化性: 50.345116 Å^3
• 极化表面积: 52.65 Å^2