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

• ChemBase编号: 559806
• 分子式: C26H31N3O4S
• 平均质量: 481.60704
• 单一同位素质量: 481.20352749
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CSc2ccccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C26H31N3O4S/c1-26(20-13-15-28(16-14-20)23(30)18-34-22-6-4-3-5-7-22)24(31)29(25(32)27-26)17-12-19-8-10-21(33-2)11-9-19/h3-11,20H,12-18H2,1-2H3,(H,27,32)
• InChIKey: FIXSIWPXZPJNEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.262971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9793994
• LogD (pH = 7.4): 2.9793413
• Log P: 2.9794002
• 摩尔折射率: 133.1779 cm^3
• 极化性: 51.600983 Å^3
• 极化表面积: 78.95 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: 3.11
• LOG S: -6.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7