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

• ChemBase编号: 731343
• 分子式: C26H25FN4O3S
• 平均质量: 492.5651032
• 单一同位素质量: 492.1631399
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2ccc(cc2)F)CC1)CCc1sccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1cccnc1
• InChI: InChI=1S/C26H25FN4O3S/c27-21-7-5-18(6-8-21)23(32)30-13-9-19(10-14-30)26(20-3-1-12-28-17-20)24(33)31(25(34)29-26)15-11-22-4-2-16-35-22/h1-8,12,16-17,19H,9-11,13-15H2,(H,29,34)
• InChIKey: KJPHLQTUHLWTIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.51529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1480975
• LogD (pH = 7.4): 3.2042515
• Log P: 3.2053638
• 摩尔折射率: 129.9036 cm^3
• 极化性: 49.200134 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: 2.0
• LOG S: -7.12
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6