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

• ChemBase编号: 519940
• 分子式: C27H28N4O3S
• 平均质量: 488.60122
• 单一同位素质量: 488.18821178
• 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/C27H28N4O3S/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/h1-10,14,18,21H,11-13,15-17,19H2,(H,29,34)
• InChIKey: XJTWONIHKVZIOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5828905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.422341
• LogD (pH = 7.4): 3.4283154
• Log P: 3.4286776
• 摩尔折射率: 133.3666 cm^3
• 极化性: 51.543373 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: 3.7
• LOG S: -6.62
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7