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

• ChemBase编号: 335412
• 分子式: C29H31FN4O2
• 平均质量: 486.5804432
• 单一同位素质量: 486.24310447
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cn(c3c2cccc3)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C29H31FN4O2/c1-3-4-14-34-27(35)29(31-28(34)36,18-21-8-7-9-24(30)17-21)23-12-15-33(16-13-23)20-22-19-32(2)26-11-6-5-10-25(22)26/h5-11,17,19,23H,12-16,18,20H2,1-2H3,(H,31,36)
• InChIKey: AHPRGAGZDWTJBE-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-[(1-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-{1-[(1-methylindol-3-yl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-{1-[(1-methyl-1H-indol-3-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.858555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5372175
• LogD (pH = 7.4): 3.0412235
• Log P: 4.694179
• 摩尔折射率: 139.1827 cm^3
• 极化性: 53.70033 Å^3
• 极化表面积: 57.58 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: 1
• Log P: 4.07
• LOG S: -6.58
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 7