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

• ChemBase编号: 345095
• 分子式: C28H32FN3O4
• 平均质量: 493.5697832
• 单一同位素质量: 493.23768474
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2cc(c(cc2)OC)OC)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C28H32FN3O4/c1-4-5-13-32-26(33)28(30-27(32)34,18-20-7-6-8-23(29)16-20)22-11-14-31(15-12-22)19-21-9-10-24(35-2)25(17-21)36-3/h6-10,16-17,22H,11-15,18-19H2,1-3H3,(H,30,34)
• InChIKey: GAJNVCJBUDPHMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.612061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5888239
• LogD (pH = 7.4): 3.3617356
• Log P: 4.1782565
• 摩尔折射率: 136.1259 cm^3
• 极化性: 51.800915 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.34
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7