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

• ChemBase编号: 487851
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2c(C)cccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H33N3O2/c1-3-4-18-31-26(32)28(29-27(31)33,17-14-23-11-6-5-7-12-23)25-15-19-30(20-16-25)21-24-13-9-8-10-22(24)2/h5-13,25H,14-21H2,1-2H3,(H,29,33)
• InChIKey: HRMABPVRKJAAQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.683326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1105154
• LogD (pH = 7.4): 3.7062428
• Log P: 5.3088875
• 摩尔折射率: 132.6253 cm^3
• 极化性: 50.707924 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.35
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8