5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 383286
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H29N3O5S/c1-2-10-25(23(30)28(24(31)26-25)13-9-19-4-3-14-34-19)18-7-11-27(12-8-18)22(29)17-5-6-20-21(15-17)33-16-32-20/h3-6,14-15,18H,2,7-13,16H2,1H3,(H,26,31)
• InChIKey: MVXUFKUXCOLYOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.118967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5029924
• LogD (pH = 7.4): 3.5029116
• Log P: 3.5029936
• 摩尔折射率: 126.872 cm^3
• 极化性: 48.846806 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.03
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5