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

• ChemBase编号: 339498
• 分子式: C29H35N3O2
• 平均质量: 457.6071
• 单一同位素质量: 457.27292738
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C29H35N3O2/c1-2-3-21-32-27(33)29(30-28(32)34,19-16-25-13-8-5-9-14-25)26-17-22-31(23-18-26)20-10-15-24-11-6-4-7-12-24/h4-9,11-14,26H,10,15-23H2,1H3,(H,30,34)
• InChIKey: MIRXLELUNDHZSP-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-(3-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(but-2-yn-1-yl)-5-(2-phenylethyl)-5-[1-(3-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(2-butyn-1-yl)-5-(2-phenylethyl)-5-[1-(3-phenylpropyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.636647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2053902
• LogD (pH = 7.4): 3.6375718
• Log P: 5.5286956
• 摩尔折射率: 136.9401 cm^3
• 极化性: 52.555836 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.51
• LOG S: -7.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 10