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

• ChemBase编号: 447901
• 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)(c1cnccc1)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)c1cccnc1)C
• InChI: InChI=1S/C25H30N4O4S/c1-17(2)15-21(30)22(31)28-11-7-18(8-12-28)25(19-5-3-10-26-16-19)23(32)29(24(33)27-25)13-9-20-6-4-14-34-20/h3-6,10,14,16-18H,7-9,11-13,15H2,1-2H3,(H,27,33)
• InChIKey: DHSGLFOPSWHTPH-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-3-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-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(4-methyl-2-oxopentanoyl)-4-piperidinyl]-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• LogD (pH = 5.5): 2.8725655
• LogD (pH = 7.4): 2.928781
• Log P: 2.9298308
• 摩尔折射率: 128.1392 cm^3
• 极化性: 49.432213 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: 10.6065855
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.78
• LOG S: -6.12
• 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