3-(but-2-yn-1-yl)-5-{1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 340639
• 分子式: C26H26ClF2N3O2
• 平均质量: 485.9533464
• 单一同位素质量: 485.16816121
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(F)cccc2Cl)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C26H26ClF2N3O2/c1-2-3-12-32-24(33)26(30-25(32)34,16-18-6-4-7-20(28)15-18)19-10-13-31(14-11-19)17-21-22(27)8-5-9-23(21)29/h4-9,15,19H,10-14,16-17H2,1H3,(H,30,34)
• InChIKey: UJHOTCDMLWKNOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-{1-[(2-chloro-6-fluorophenyl)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-chloro-6-fluorophenyl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-5-(3-fluorobenzyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.7089405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.498029
• LogD (pH = 7.4): 5.0087028
• Log P: 5.240346
• 摩尔折射率: 128.2207 cm^3
• 极化性: 48.343555 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: 4.46
• LOG S: -6.18
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7