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

• ChemBase编号: 706865
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CC(C)C)CC1)CCc1sccc1
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1)C
• InChI: InChI=1S/C24H30N4O3S/c1-17(2)15-21(29)27-11-7-18(8-12-27)24(19-5-3-10-25-16-19)22(30)28(23(31)26-24)13-9-20-6-4-14-32-20/h3-6,10,14,16-18H,7-9,11-13,15H2,1-2H3,(H,26,31)
• InChIKey: BXCKPSJGRKBEIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.883262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5833473
• LogD (pH = 7.4): 2.6396873
• Log P: 2.640611
• 摩尔折射率: 122.7932 cm^3
• 极化性: 47.491257 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: 1.42
• LOG S: -6.0
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6