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

• ChemBase编号: 430036
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)CC2CCCC2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)CC1CCCC1)c1cccnc1
• InChI: InChI=1S/C26H32N4O3S/c31-23(17-19-5-1-2-6-19)29-13-9-20(10-14-29)26(21-7-3-12-27-18-21)24(32)30(25(33)28-26)15-11-22-8-4-16-34-22/h3-4,7-8,12,16,18-20H,1-2,5-6,9-11,13-15,17H2,(H,28,33)
• InChIKey: JYGHZPPKMOQLRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 130.193 cm^3
• 极化性: 50.44273 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
• Acid pKa: 10.76272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0087576
• LogD (pH = 7.4): 3.0650535
• Log P: 3.0660224

Provided by Chembridge

• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -6.62