5-methyl-5-[1-(4-phenylbenzoyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 778154
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)c2ccc(cc2)c2ccccc2)CC1)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)N1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C22H23N3O3/c1-22(20(27)23-21(28)24-22)18-11-13-25(14-12-18)19(26)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,18H,11-14H2,1H3,(H2,23,24,27,28)
• InChIKey: VYOOFPGOROAERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(4-phenylbenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(4-phenylbenzoyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-[1-(4-biphenylylcarbonyl)-4-piperidinyl]-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 2.4101937
• LogD (pH = 7.4): 2.409494
• Log P: 2.4102027
• 摩尔折射率: 105.8517 cm^3
• 极化性: 41.63491 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.181944
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 1.71
• LOG S: -5.09
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3