N-{4-[(4-{4-ethyl-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]phenyl}acetamide

• ChemBase编号: 613312
• 分子式: C28H36N4O4
• 平均质量: 492.60984
• 单一同位素质量: 492.27365565
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(NC(=O)C)cc2)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C28H36N4O4/c1-4-28(26(34)32(27(35)30-28)18-13-21-7-11-25(36-3)12-8-21)23-14-16-31(17-15-23)19-22-5-9-24(10-6-22)29-20(2)33/h5-12,23H,4,13-19H2,1-3H3,(H,29,33)(H,30,35)
• InChIKey: ISIQZVBYVYICEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[(4-{4-ethyl-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[(4-{4-ethyl-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxoimidazolidin-4-yl}piperidin-1-yl)methyl]phenyl}acetamide
• 别名: N-{4-[(4-{4-ethyl-1-[2-(4-methoxyphenyl)ethyl]-2,5-dioxo-4-imidazolidinyl}-1-piperidinyl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.461381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.35453865
• LogD (pH = 7.4): 2.1022851
• Log P: 3.2457535
• 摩尔折射率: 140.5009 cm^3
• 极化性: 53.74439 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.49
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7