3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 355352
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CSc2ccncc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)CSc1ccncc1
• InChI: InChI=1S/C25H30N4O4S/c1-25(19-10-14-28(15-11-19)22(30)17-34-21-7-12-26-13-8-21)23(31)29(24(32)27-25)16-9-18-3-5-20(33-2)6-4-18/h3-8,12-13,19H,9-11,14-17H2,1-2H3,(H,27,32)
• InChIKey: SFFMSADXSNYFCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[2-(pyridin-4-ylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(4-pyridinylthio)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.195807
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6597885
• LogD (pH = 7.4): 1.7601701
• Log P: 1.7617277
• 摩尔折射率: 131.021 cm^3
• 极化性: 50.717934 Å^3
• 极化表面积: 91.84 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: 1.8
• LOG S: -5.34
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7