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

• ChemBase编号: 355266
• 分子式: C28H30FN3O3
• 平均质量: 475.5545032
• 单一同位素质量: 475.22712006
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)Cc2cc(F)ccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C28H30FN3O3/c1-2-3-16-32-26(34)28(30-27(32)35,15-12-21-8-5-4-6-9-21)23-13-17-31(18-14-23)25(33)20-22-10-7-11-24(29)19-22/h4-11,19,23H,12-18,20H2,1H3,(H,30,35)
• InChIKey: ZCTAKXFFLAKBAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.352795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.274928
• LogD (pH = 7.4): 4.274881
• Log P: 4.274929
• 摩尔折射率: 132.181 cm^3
• 极化性: 50.124058 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 4.68
• LOG S: -7.27
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8