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

• ChemBase编号: 468993
• 分子式: C26H40N4O3S
• 平均质量: 488.6858
• 单一同位素质量: 488.28211216
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)Cc2ccc(SC)cc2)CC1)CCN(C)C
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C26H40N4O3S/c1-19(2)10-13-26(24(32)30(25(33)27-26)17-16-28(3)4)21-11-14-29(15-12-21)23(31)18-20-6-8-22(34-5)9-7-20/h6-9,19,21H,10-18H2,1-5H3,(H,27,33)
• InChIKey: CXVSIOJATSQHMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.71467
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41855195
• LogD (pH = 7.4): 2.1657357
• Log P: 3.3123593
• 摩尔折射率: 138.7162 cm^3
• 极化性: 53.89633 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: 4.23
• LOG S: -5.27
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 7