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

• ChemBase编号: 358943
• 分子式: C27H33N3O4S
• 平均质量: 495.63362
• 单一同位素质量: 495.21917755
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2ccc(SC)cc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C27H33N3O4S/c1-27(25(32)30(26(33)28-27)17-12-19-4-8-22(34-2)9-5-19)21-13-15-29(16-14-21)24(31)18-20-6-10-23(35-3)11-7-20/h4-11,21H,12-18H2,1-3H3,(H,28,33)
• InChIKey: SZJHJMVPHKWJLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.365433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4504983
• LogD (pH = 7.4): 3.4504526
• Log P: 3.450499
• 摩尔折射率: 138.2533 cm^3
• 极化性: 53.434677 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: 4.79
• LOG S: -6.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6