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

• ChemBase编号: 603634
• 分子式: C28H28FN5O2
• 平均质量: 485.5526232
• 单一同位素质量: 485.22270338
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c3nccnc3ccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C28H28FN5O2/c1-2-3-14-34-26(35)28(32-27(34)36,18-20-6-4-8-23(29)17-20)22-10-15-33(16-11-22)19-21-7-5-9-24-25(21)31-13-12-30-24/h4-9,12-13,17,22H,10-11,14-16,18-19H2,1H3,(H,32,36)
• InChIKey: XEOLFJZPALBDMJ-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-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-[1-(quinoxalin-5-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-[1-(5-quinoxalinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.710152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7918479
• LogD (pH = 7.4): 2.4959338
• Log P: 3.8194318
• 摩尔折射率: 134.5919 cm^3
• 极化性: 52.46562 Å^3
• 极化表面积: 78.43 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.38
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7