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

• ChemBase编号: 475879
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)CCC(C)C)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)CCC(C)C
• InChI: InChI=1S/C25H35N3O2/c1-4-5-16-28-23(29)25(26-24(28)30,15-11-21-9-7-6-8-10-21)22-13-18-27(19-14-22)17-12-20(2)3/h6-10,20,22H,11-19H2,1-3H3,(H,26,30)
• InChIKey: BGUMFLCXYMJOKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.795382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2833402
• LogD (pH = 7.4): 2.5244894
• Log P: 4.681911
• 摩尔折射率: 121.3937 cm^3
• 极化性: 46.70966 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.93
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8