5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 358804
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)CC(C)(C)C)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)CC(C)(C)C)c1ccccn1
• InChI: InChI=1S/C25H32N4O3S/c1-24(2,3)17-21(30)28-13-9-18(10-14-28)25(20-8-4-5-12-26-20)22(31)29(23(32)27-25)15-11-19-7-6-16-33-19/h4-8,12,16,18H,9-11,13-15,17H2,1-3H3,(H,27,32)
• InChIKey: RJJREUIVDLTNBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.756138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3201728
• LogD (pH = 7.4): 3.326239
• Log P: 3.3265085
• 摩尔折射率: 126.8963 cm^3
• 极化性: 49.328594 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -6.57
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7