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

• ChemBase编号: 413511
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2occc2)CC1)Cc1ccc(F)cc1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1CCCC1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C25H30FN3O3/c26-20-9-7-18(8-10-20)16-25(23(30)29(24(31)27-25)21-4-1-2-5-21)19-11-13-28(14-12-19)17-22-6-3-15-32-22/h3,6-10,15,19,21H,1-2,4-5,11-14,16-17H2,(H,27,31)
• InChIKey: XAFBIJVKZWSCMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.704986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2006162
• LogD (pH = 7.4): 2.9744194
• Log P: 3.8440347
• 摩尔折射率: 118.9226 cm^3
• 极化性: 45.846275 Å^3
• 极化表面积: 65.79 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: 1
• Log P: 3.94
• LOG S: -4.85
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 6