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

• ChemBase编号: 322829
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)CCOc2ccccc2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)CCOc1ccccc1
• InChI: InChI=1S/C29H33N3O4/c1-2-3-19-32-27(34)29(30-28(32)35,18-14-23-10-6-4-7-11-23)24-15-20-31(21-16-24)26(33)17-22-36-25-12-8-5-9-13-25/h4-13,24H,14-22H2,1H3,(H,30,35)
• InChIKey: IBPRLDCGGRQAAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.385607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0518026
• LogD (pH = 7.4): 4.0517592
• Log P: 4.0518036
• 摩尔折射率: 137.9042 cm^3
• 极化性: 52.97992 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -6.85
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 10