3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(quinoline-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 333388
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(nccc3)cc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C28H30N4O4/c1-28(26(34)32(27(35)30-28)17-11-19-5-8-23(36-2)9-6-19)22-12-15-31(16-13-22)25(33)21-7-10-24-20(18-21)4-3-14-29-24/h3-10,14,18,22H,11-13,15-17H2,1-2H3,(H,30,35)
• InChIKey: NHLZCWFWASEPOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(quinoline-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(quinoline-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-[1-(6-quinolinylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.3533325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9864967
• LogD (pH = 7.4): 2.9995534
• Log P: 2.999771
• 摩尔折射率: 135.3643 cm^3
• 极化性: 53.10084 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -6.87
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5