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

• ChemBase编号: 364019
• 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)(c1ncccc1)C1CCN(C(=O)c2cc(F)ccc2)CC1)CCc1sccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CCc1cccs1)c1ccccn1
• InChI: InChI=1S/C26H25FN4O3S/c27-20-6-3-5-18(17-20)23(32)30-13-9-19(10-14-30)26(22-8-1-2-12-28-22)24(33)31(25(34)29-26)15-11-21-7-4-16-35-21/h1-8,12,16-17,19H,9-11,13-15H2,(H,29,34)
• InChIKey: AZHZGUYYCKUCNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.17729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5848718
• LogD (pH = 7.4): 3.5904171
• Log P: 3.5912142
• 摩尔折射率: 129.5316 cm^3
• 极化性: 49.201992 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: -7.23
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6