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

• ChemBase编号: 355852
• 分子式: C25H38N4O3S
• 平均质量: 474.65922
• 单一同位素质量: 474.2664621
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CSc2ccccc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)CSc1ccccc1)C
• InChI: InChI=1S/C25H38N4O3S/c1-19(2)10-13-25(23(31)29(24(32)26-25)17-16-27(3)4)20-11-14-28(15-12-20)22(30)18-33-21-8-6-5-7-9-21/h5-9,19-20H,10-18H2,1-4H3,(H,26,32)
• InChIKey: UFOHKLLGACSABE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.616026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.05254659
• LogD (pH = 7.4): 1.6946287
• Log P: 2.8412604
• 摩尔折射率: 133.6408 cm^3
• 极化性: 52.061714 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.64
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 8