5-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 378515
• 分子式: C28H37N3O3S
• 平均质量: 495.67668
• 单一同位素质量: 495.25556306
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C28H37N3O3S/c1-5-15-28(25(33)31(26(34)29-28)18-14-23-7-6-19-35-23)22-12-16-30(17-13-22)24(32)20-8-10-21(11-9-20)27(2,3)4/h6-11,19,22H,5,12-18H2,1-4H3,(H,29,34)
• InChIKey: VGDYGGKQLABLLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.41815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4248157
• LogD (pH = 7.4): 5.424775
• Log P: 5.4248166
• 摩尔折射率: 139.771 cm^3
• 极化性: 53.598427 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -8.13
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6