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

• ChemBase编号: 516878
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(ccc(c2)OC)OC)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C29H35N3O4/c1-4-5-17-32-27(33)29(30-28(32)34,16-13-22-9-7-6-8-10-22)24-14-18-31(19-15-24)21-23-20-25(35-2)11-12-26(23)36-3/h6-12,20,24H,13-19,21H2,1-3H3,(H,30,34)
• InChIKey: BYADKENOXGDHMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.199989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.031073
• LogD (pH = 7.4): 3.7929418
• Log P: 4.4801235
• 摩尔折射率: 140.5105 cm^3
• 极化性: 53.96589 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.66
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8