5-propyl-5-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 318159
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3nccnc3cc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C26H29N5O3S/c1-2-10-26(24(33)31(25(34)29-26)15-9-20-4-3-16-35-20)19-7-13-30(14-8-19)23(32)18-5-6-21-22(17-18)28-12-11-27-21/h3-6,11-12,16-17,19H,2,7-10,13-15H2,1H3,(H,29,34)
• InChIKey: ZFIPNRZQBIDAQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-5-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-propyl-5-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-propyl-5-[1-(6-quinoxalinylcarbonyl)-4-piperidinyl]-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.395943
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2055748
• LogD (pH = 7.4): 3.2055492
• Log P: 3.2055926
• 摩尔折射率: 132.4975 cm^3
• 极化性: 52.045242 Å^3
• 极化表面积: 95.5 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -6.83
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5