5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 618561
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)C2(C)CCCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)C1(C)CCCCC1)c1cccnc1
• InChI: InChI=1S/C27H34N4O3S/c1-26(12-3-2-4-13-26)23(32)30-15-9-20(10-16-30)27(21-7-5-14-28-19-21)24(33)31(25(34)29-27)17-11-22-8-6-18-35-22/h5-8,14,18-20H,2-4,9-13,15-17H2,1H3,(H,29,34)
• InChIKey: LKBJSHFQBXTHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]-5-(pyridin-3-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(1-methylcyclohexyl)carbonyl]-4-piperidinyl}-5-(3-pyridinyl)-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.867817
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8207352
• LogD (pH = 7.4): 3.877075
• Log P: 3.8780038
• 摩尔折射率: 134.7199 cm^3
• 极化性: 52.279377 Å^3
• 极化表面积: 82.61 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.37
• 极化表面积: 82.61 Å^2