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

• ChemBase编号: 574996
• 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)C(CC)C)CC1)CCc1sccc1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1)C
• InChI: InChI=1S/C25H30N4O4S/c1-3-17(2)21(30)22(31)28-13-9-18(10-14-28)25(20-8-4-5-12-26-20)23(32)29(24(33)27-25)15-11-19-7-6-16-34-19/h4-8,12,16-18H,3,9-11,13-15H2,1-2H3,(H,27,33)
• InChIKey: OEEGDZUNUAEDHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.53744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5653112
• LogD (pH = 7.4): 3.571255
• Log P: 3.5716481
• 摩尔折射率: 127.7931 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -6.27
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 7