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

• ChemBase编号: 431279
• 分子式: C26H26N4O3S
• 平均质量: 474.57464
• 单一同位素质量: 474.17256171
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)c2ccccc2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C26H26N4O3S/c31-23(19-7-2-1-3-8-19)29-15-11-20(12-16-29)26(22-10-4-5-14-27-22)24(32)30(25(33)28-26)17-13-21-9-6-18-34-21/h1-10,14,18,20H,11-13,15-17H2,(H,28,33)
• InChIKey: AGQRNNWUEHRPRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

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: 1.78
• LOG S: -6.87
• 极化表面积: 82.61 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.496558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4421747
• LogD (pH = 7.4): 3.4480882
• Log P: 3.448512
• 摩尔折射率: 129.3152 cm^3
• 极化性: 49.49323 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6