3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 855274
• 分子式: C26H32FN5O2
• 平均质量: 465.5629832
• 单一同位素质量: 465.25400351
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC1)C(CCn1nccc1)C)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(CCn1cccn1)C
• InChI: InChI=1S/C26H32FN5O2/c1-3-4-14-32-24(33)26(29-25(32)34,19-21-7-5-8-23(27)18-21)22-10-15-30(16-11-22)20(2)9-17-31-13-6-12-28-31/h5-8,12-13,18,20,22H,9-11,14-17,19H2,1-2H3,(H,29,34)
• InChIKey: BOVOIARPIQDLGB-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-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[4-(pyrazol-1-yl)butan-2-yl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-{1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.843867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.109916024
• LogD (pH = 7.4): 1.4504753
• Log P: 3.3036604
• 摩尔折射率: 140.8635 cm^3
• 极化性: 49.01939 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.53
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 9