5-{1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 655279
• 分子式: C23H28N4O3S2
• 平均质量: 472.62342
• 单一同位素质量: 472.16028278
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CCSC)CC1)CCc1sccc1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1
• InChI: InChI=1S/C23H28N4O3S2/c1-31-15-9-20(28)26-11-6-17(7-12-26)23(18-4-2-10-24-16-18)21(29)27(22(30)25-23)13-8-19-5-3-14-32-19/h2-5,10,14,16-17H,6-9,11-13,15H2,1H3,(H,25,30)
• InChIKey: QJWGUIYLIKUXKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.718945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2093663
• LogD (pH = 7.4): 2.265642
• Log P: 2.2666306
• 摩尔折射率: 126.0979 cm^3
• 极化性: 48.720905 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 1.25
• LOG S: -5.9
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7