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

• ChemBase编号: 641127
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)CCc1sccc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1)C
• InChI: InChI=1S/C25H30N4O4S/c1-17(2)16-20(30)22(31)28-12-8-18(9-13-28)25(21-7-3-4-11-26-21)23(32)29(24(33)27-25)14-10-19-6-5-15-34-19/h3-7,11,15,17-18H,8-10,12-14,16H2,1-2H3,(H,27,33)
• InChIKey: JTUUOWPRUGDBBK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.78
• LOG S: -6.31
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 127.7672 cm^3
• 极化性: 49.433384 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 10.43919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.309343
• LogD (pH = 7.4): 3.3152084
• Log P: 3.315681