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

• ChemBase编号: 379590
• 分子式: C26H27ClFN3O2
• 平均质量: 467.9628832
• 单一同位素质量: 467.17758302
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(Cl)cccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C26H27ClFN3O2/c1-2-3-13-31-24(32)26(29-25(31)33,17-19-7-6-9-22(28)16-19)21-11-14-30(15-12-21)18-20-8-4-5-10-23(20)27/h4-10,16,21H,11-15,17-18H2,1H3,(H,29,33)
• InChIKey: LKPYTLMUTLUZTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.272455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6786315
• LogD (pH = 7.4): 4.4356756
• Log P: 5.097644
• 摩尔折射率: 128.0043 cm^3
• 极化性: 48.62848 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.89
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7