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

• ChemBase编号: 346559
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C26H33N3O4/c1-4-5-15-29-24(32)26(27-25(29)33,14-11-20-9-7-6-8-10-20)21-12-16-28(17-13-21)23(31)22(30)18-19(2)3/h6-10,19,21H,11-18H2,1-3H3,(H,27,33)
• InChIKey: AHVGJSNXAKTDMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.320219
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.01923
• LogD (pH = 7.4): 4.019179
• Log P: 4.0192304
• 摩尔折射率: 126.3652 cm^3
• 极化性: 48.317097 Å^3
• 极化表面积: 86.79 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.55
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 8