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

• ChemBase编号: 479615
• 分子式: C26H31N3O4
• 平均质量: 449.54204
• 单一同位素质量: 449.23145649
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2oc(cc2)CO)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(o1)CO
• InChI: InChI=1S/C26H31N3O4/c1-2-3-15-29-24(31)26(27-25(29)32,14-11-20-7-5-4-6-8-20)21-12-16-28(17-13-21)18-22-9-10-23(19-30)33-22/h4-10,21,30H,11-19H2,1H3,(H,27,32)
• InChIKey: CFHTZHHIIKESHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.179196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48132765
• LogD (pH = 7.4): 2.251091
• Log P: 3.008364
• 摩尔折射率: 126.6684 cm^3
• 极化性: 48.260918 Å^3
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.13
• LOG S: -5.38
• 极化表面积: 86.02 Å^2
• 可自由旋转的化学键: 9