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

• ChemBase编号: 343576
• 分子式: C28H33N3O4
• 平均质量: 475.57932
• 单一同位素质量: 475.24710655
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(cc(cc2)OC)O)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1O)OC
• InChI: InChI=1S/C28H33N3O4/c1-3-4-16-31-26(33)28(29-27(31)34,15-12-21-8-6-5-7-9-21)23-13-17-30(18-14-23)20-22-10-11-24(35-2)19-25(22)32/h5-11,19,23,32H,12-18,20H2,1-2H3,(H,29,34)
• InChIKey: DJZHNJQHRRJVHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.203383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2176238
• LogD (pH = 7.4): 2.828141
• Log P: 3.5027618
• 摩尔折射率: 136.0282 cm^3
• 极化性: 52.054028 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 3.38
• LOG S: -5.66
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8