5-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 455502
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C)C
• InChI: InChI=1S/C25H35N3O3/c1-18(2)9-14-25(22(29)26-23(30)27-25)21-11-15-28(16-12-21)17-20-7-5-19(6-8-20)10-13-24(3,4)31/h5-8,18,21,31H,9,11-12,14-17H2,1-4H3,(H2,26,27,29,30)
• InChIKey: WNZBLRANGOSKNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.197224
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.62109345
• LogD (pH = 7.4): 2.369008
• Log P: 3.3603766
• 摩尔折射率: 120.1658 cm^3
• 极化性: 47.31178 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.69
• LOG S: -5.43
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7