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

• ChemBase编号: 476428
• 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)c2ccc(SC)cc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C26H31N3O4S/c1-26(20-13-15-28(16-14-20)23(30)19-6-10-22(34-3)11-7-19)24(31)29(25(32)27-26)17-12-18-4-8-21(33-2)9-5-18/h4-11,20H,12-17H2,1-3H3,(H,27,32)
• InChIKey: NGLIDLDFEOHYSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.249288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4703326
• LogD (pH = 7.4): 3.4702728
• Log P: 3.4703336
• 摩尔折射率: 134.2019 cm^3
• 极化性: 51.382977 Å^3
• 极化表面积: 78.95 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: 2.97
• LOG S: -7.3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5