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

• ChemBase编号: 390654
• 分子式: C26H27F2N3O4
• 平均质量: 483.5070864
• 单一同位素质量: 483.1969628
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(F)cccc2)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1COCC1)C1CCN(CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C26H27F2N3O4/c27-19-7-5-17(6-8-19)15-26(24(33)31(25(34)29-26)20-11-14-35-16-20)18-9-12-30(13-10-18)23(32)21-3-1-2-4-22(21)28/h1-8,18,20H,9-16H2,(H,29,34)
• InChIKey: FRXPIFSFFKEHFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.34
• LOG S: -5.52
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.8296003
• LogD (pH = 7.4): 2.8288498
• Log P: 2.82961
• 摩尔折射率: 124.2741 cm^3
• 极化性: 47.0649 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.151482
• 质子受体: 4
• 质子供体: 1