5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 327680
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C(=O)c2ccccc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C25H29N3O4S/c1-2-13-25(23(31)28(24(32)26-25)16-12-20-9-6-17-33-20)19-10-14-27(15-11-19)22(30)21(29)18-7-4-3-5-8-18/h3-9,17,19H,2,10-16H2,1H3,(H,26,32)
• InChIKey: LVQBNMHNBMOXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[oxo(phenyl)acetyl]-4-piperidinyl}-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.263757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7394183
• LogD (pH = 7.4): 3.73936
• Log P: 3.739419
• 摩尔折射率: 126.0466 cm^3
• 极化性: 48.449265 Å^3
• 极化表面积: 86.79 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: 2.92
• LOG S: -6.19
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6