3-(but-2-yn-1-yl)-5-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 338485
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2c(nns2)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C24H27N5O3S/c1-3-4-14-29-22(31)24(25-23(29)32,13-10-18-8-6-5-7-9-18)19-11-15-28(16-12-19)21(30)20-17(2)26-27-33-20/h5-9,19H,10-16H2,1-2H3,(H,25,32)
• InChIKey: MGOBBEUVYXJKCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.860096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0046067
• LogD (pH = 7.4): 3.00446
• Log P: 3.0046089
• 摩尔折射率: 126.5868 cm^3
• 极化性: 47.171917 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -6.43
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7