3-(but-2-yn-1-yl)-5-(1-cyclohexanecarbonylpiperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 330692
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)C2CCCCC2)CC1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C27H35N3O3/c1-2-3-18-30-25(32)27(28-26(30)33,17-14-21-10-6-4-7-11-21)23-15-19-29(20-16-23)24(31)22-12-8-5-9-13-22/h4,6-7,10-11,22-23H,5,8-9,12-20H2,1H3,(H,28,33)
• InChIKey: IMIHMQZIYFIABG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.557441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4113874
• LogD (pH = 7.4): 4.4113593
• Log P: 4.4113894
• 摩尔折射率: 128.4449 cm^3
• 极化性: 49.344852 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -6.73
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7