3-cyclopentyl-5-[(4-fluorophenyl)methyl]-5-{1-[(2-fluorophenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 442449
• 分子式: C27H31F2N3O2
• 平均质量: 467.5507464
• 单一同位素质量: 467.23843369
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(F)cccc2)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1CCCC1)C1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C27H31F2N3O2/c28-22-11-9-19(10-12-22)17-27(25(33)32(26(34)30-27)23-6-2-3-7-23)21-13-15-31(16-14-21)18-20-5-1-4-8-24(20)29/h1,4-5,8-12,21,23H,2-3,6-7,13-18H2,(H,30,34)
• InChIKey: DNCXXSQHBMPMOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.4476185
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5072181
• LogD (pH = 7.4): 4.2645783
• Log P: 4.92649
• 摩尔折射率: 126.7481 cm^3
• 极化性: 48.632336 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -5.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6