3-[(4-fluorophenyl)methyl]-5-[1-(furan-3-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 562440
• 分子式: C25H23FN4O4
• 平均质量: 462.4729232
• 单一同位素质量: 462.17033346
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2cocc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)c1cocc1)c1cccnc1
• InChI: InChI=1S/C25H23FN4O4/c26-21-5-3-17(4-6-21)15-30-23(32)25(28-24(30)33,20-2-1-10-27-14-20)19-7-11-29(12-8-19)22(31)18-9-13-34-16-18/h1-6,9-10,13-14,16,19H,7-8,11-12,15H2,(H,28,33)
• InChIKey: MGVHHVKQXNFESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-5-[1-(furan-3-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-5-[1-(furan-3-carbonyl)piperidin-4-yl]-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 3-(4-fluorobenzyl)-5-[1-(3-furoyl)-4-piperidinyl]-5-(3-pyridinyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.854849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0867841
• LogD (pH = 7.4): 2.1417778
• Log P: 2.1440668
• 摩尔折射率: 120.6617 cm^3
• 极化性: 45.594784 Å^3
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -5.61
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 5