5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-[2-(pyridin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 351556
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)CCc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CCc1ccncc1)C1CCNCC1
• InChI: InChI=1S/C22H25FN4O2/c23-19-3-1-17(2-4-19)15-22(18-7-12-25-13-8-18)20(28)27(21(29)26-22)14-9-16-5-10-24-11-6-16/h1-6,10-11,18,25H,7-9,12-15H2,(H,26,29)
• InChIKey: PWKLXPWOFTZPGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-[2-(pyridin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-(piperidin-4-yl)-3-[2-(pyridin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-piperidin-4-yl-3-(2-pyridin-4-ylethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.871177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2203385
• LogD (pH = 7.4): -0.43537718
• Log P: 1.7032119
• 摩尔折射率: 107.4219 cm^3
• 极化性: 41.435986 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.31
• LOG S: -2.76
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6