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

• ChemBase编号: 373183
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(CC1)CCC(C)C)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)CCC(C)C
• InChI: InChI=1S/C24H32FN3O2/c1-4-5-12-28-22(29)24(26-23(28)30,17-19-7-6-8-21(25)16-19)20-10-14-27(15-11-20)13-9-18(2)3/h6-8,16,18,20H,9-15,17H2,1-3H3,(H,26,30)
• InChIKey: SBUDITGRJQPAAJ-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-(3-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-[(3-fluorophenyl)methyl]-5-[1-(3-methylbutyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(3-fluorobenzyl)-5-[1-(3-methylbutyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.03324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98022956
• LogD (pH = 7.4): 2.2168682
• Log P: 4.193943
• 摩尔折射率: 117.0091 cm^3
• 极化性: 44.523113 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.38
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7