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

• ChemBase编号: 831588
• 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)CC2CCCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1)CC1CCCCC1
• InChI: InChI=1S/C27H34N4O3S/c32-24(19-20-7-2-1-3-8-20)30-15-11-21(12-16-30)27(23-10-4-5-14-28-23)25(33)31(26(34)29-27)17-13-22-9-6-18-35-22/h4-6,9-10,14,18,20-21H,1-3,7-8,11-13,15-17,19H2,(H,29,34)
• InChIKey: QETQJWPAUAPFFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.595419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8901043
• LogD (pH = 7.4): 3.8960874
• Log P: 3.8964415
• 摩尔折射率: 134.422 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -7.07
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7