5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 326867
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(Cc2ncccc2)C)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)C(Cc1ccccn1)C
• InChI: InChI=1S/C27H36N4O3/c1-4-27(22-13-16-30(17-14-22)20(2)19-23-7-5-6-15-28-23)25(32)31(26(33)29-27)18-12-21-8-10-24(34-3)11-9-21/h5-11,15,20,22H,4,12-14,16-19H2,1-3H3,(H,29,33)
• InChIKey: RSECFVFBTJAQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methoxyphenyl)ethyl]-5-{1-[1-methyl-2-(2-pyridinyl)ethyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.37837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.43744066
• LogD (pH = 7.4): 2.120367
• Log P: 3.5254304
• 摩尔折射率: 132.077 cm^3
• 极化性: 51.573 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 3.17
• LOG S: -4.67
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7