3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 363506
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2ncc[nH]2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C23H26FN5O2/c1-2-3-11-29-21(30)23(27-22(29)31,15-17-5-4-6-19(24)14-17)18-7-12-28(13-8-18)16-20-25-9-10-26-20/h4-6,9-10,14,18H,7-8,11-13,15-16H2,1H3,(H,25,26)(H,27,31)
• InChIKey: AMGFLBZDUMGUJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.704218
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1627524
• LogD (pH = 7.4): 2.326594
• Log P: 2.4482956
• 摩尔折射率: 115.4813 cm^3
• 极化性: 43.594685 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 1.44
• LOG S: -4.45
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 7