5-(1-{2-[4-(methylsulfanyl)phenyl]acetyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 418208
• 分子式: C25H29N3O3S
• 平均质量: 451.58106
• 单一同位素质量: 451.1929628
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(C(=O)Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O
• InChI: InChI=1S/C25H29N3O3S/c1-32-21-9-7-19(8-10-21)17-22(29)28-15-12-20(13-16-28)25(23(30)26-24(31)27-25)14-11-18-5-3-2-4-6-18/h2-10,20H,11-17H2,1H3,(H2,26,27,30,31)
• InChIKey: CYXUHQFWRAPBIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.181469
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.472246
• LogD (pH = 7.4): 3.4715455
• Log P: 3.472255
• 摩尔折射率: 126.7458 cm^3
• 极化性: 49.07165 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 4.24
• LOG S: -5.81
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6