3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 363088
• 分子式: C26H30N4O2
• 平均质量: 430.542
• 单一同位素质量: 430.23687622
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(Cc2ncccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H30N4O2/c1-2-3-17-30-24(31)26(28-25(30)32,15-12-21-9-5-4-6-10-21)22-13-18-29(19-14-22)20-23-11-7-8-16-27-23/h4-11,16,22H,12-15,17-20H2,1H3,(H,28,32)
• InChIKey: MERGWQMHDDESHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(2-phenylethyl)-5-[1-(2-pyridinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.395421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.78373
• LogD (pH = 7.4): 3.3678765
• Log P: 3.6592655
• 摩尔折射率: 124.905 cm^3
• 极化性: 48.03451 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -5.54
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8