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

• ChemBase编号: 497143
• 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)(c1ncccc1)C1CCN(C(=O)C2(C)CCCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)C1(C)CCCCC1)c1ccccn1
• InChI: InChI=1S/C27H34N4O3S/c1-26(13-4-2-5-14-26)23(32)30-16-10-20(11-17-30)27(22-9-3-6-15-28-22)24(33)31(25(34)29-27)18-12-21-8-7-19-35-21/h3,6-9,15,19-20H,2,4-5,10-14,16-18H2,1H3,(H,29,34)
• InChIKey: BPQQWHNOBYBKES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.700374
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2575135
• LogD (pH = 7.4): 4.263559
• Log P: 4.263854
• 摩尔折射率: 134.3479 cm^3
• 极化性: 52.280563 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -6.13
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6