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

• ChemBase编号: 489226
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2ccc(cc2)OC)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C28H33N3O3/c1-3-4-18-31-26(32)28(29-27(31)33,17-14-22-8-6-5-7-9-22)24-15-19-30(20-16-24)21-23-10-12-25(34-2)13-11-23/h5-13,24H,14-21H2,1-2H3,(H,29,33)
• InChIKey: LHBVTUVNDIVOMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.533503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8246996
• LogD (pH = 7.4): 3.5867915
• Log P: 4.6377945
• 摩尔折射率: 134.0473 cm^3
• 极化性: 51.450733 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.91
• LOG S: -5.94
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8