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

• ChemBase编号: 363728
• 分子式: C28H32FN3O2
• 平均质量: 461.5709832
• 单一同位素质量: 461.2478555
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cc(c(cc2)C)C)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C28H32FN3O2/c1-4-5-13-32-26(33)28(30-27(32)34,18-22-7-6-8-25(29)17-22)24-11-14-31(15-12-24)19-23-10-9-20(2)21(3)16-23/h6-10,16-17,24H,11-15,18-19H2,1-3H3,(H,30,34)
• InChIKey: CMUCLLYSKBGCCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.856527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4029424
• LogD (pH = 7.4): 4.0602016
• Log P: 5.520442
• 摩尔折射率: 133.2819 cm^3
• 极化性: 50.268875 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: 4.56
• LOG S: -6.52
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7