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

• ChemBase编号: 332768
• 分子式: C27H24F2N4O3
• 平均质量: 490.5012664
• 单一同位素质量: 490.18164709
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)c2c(F)cccc2)CC1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C1CCN(CC1)C(=O)c1ccccc1F)c1cccnc1
• InChI: InChI=1S/C27H24F2N4O3/c28-21-9-7-18(8-10-21)17-33-25(35)27(31-26(33)36,20-4-3-13-30-16-20)19-11-14-32(15-12-19)24(34)22-5-1-2-6-23(22)29/h1-10,13,16,19H,11-12,14-15,17H2,(H,31,36)
• InChIKey: MGZFEIMWPRQVTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.61333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.089225
• LogD (pH = 7.4): 3.1431172
• Log P: 3.1465232
• 摩尔折射率: 128.3647 cm^3
• 极化性: 48.376587 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.82
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5