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

• ChemBase编号: 422675
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2ccc(C#CC(O)(C)C)cc2)CC1)Cc1ccccc1
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1)(O)C
• InChI: InChI=1S/C27H31N3O3/c1-26(2,33)15-12-20-8-10-22(11-9-20)19-30-16-13-23(14-17-30)27(24(31)28-25(32)29-27)18-21-6-4-3-5-7-21/h3-11,23,33H,13-14,16-19H2,1-2H3,(H2,28,29,31,32)
• InChIKey: SFODDMFHGRCKBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.197414
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.56328905
• LogD (pH = 7.4): 2.3069816
• Log P: 3.3058057
• 摩尔折射率: 126.5102 cm^3
• 极化性: 49.539894 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 2.13
• LOG S: -5.28
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7