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

• ChemBase编号: 468918
• 分子式: C27H29F2N3O2
• 平均质量: 465.5348664
• 单一同位素质量: 465.22278362
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(cc(cc2)F)F)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C27H29F2N3O2/c1-2-3-15-32-25(33)27(30-26(32)34,14-11-20-7-5-4-6-8-20)22-12-16-31(17-13-22)19-21-9-10-23(28)18-24(21)29/h4-10,18,22H,11-17,19H2,1H3,(H,30,34)
• InChIKey: CWGHAKSLMNIVNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.841128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2167587
• LogD (pH = 7.4): 4.7953463
• Log P: 5.0808697
• 摩尔折射率: 128.0169 cm^3
• 极化性: 48.262894 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -6.66
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8