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

• ChemBase编号: 413592
• 分子式: C31H33N3O3
• 平均质量: 495.61202
• 单一同位素质量: 495.25219193
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(c3occc3)cccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C31H33N3O3/c1-2-3-19-34-29(35)31(32-30(34)36,18-15-24-10-5-4-6-11-24)26-16-20-33(21-17-26)23-25-12-7-8-13-27(25)28-14-9-22-37-28/h4-14,22,26H,15-21,23H2,1H3,(H,32,36)
• InChIKey: WFLCCCIVBZDGKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4821615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3876648
• LogD (pH = 7.4): 4.0465083
• Log P: 5.502938
• 摩尔折射率: 145.1112 cm^3
• 极化性: 56.76789 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.97
• LOG S: -6.87
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 9