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

• ChemBase编号: 551785
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccc(F)cc1)C1CCNCC1)C1CCOCC1
• Canonical SMILES: O=C1N(C2CCOCC2)C(=O)NC1(Cc1ccc(cc1)F)C1CCNCC1
• InChI: InChI=1S/C20H26FN3O3/c21-16-3-1-14(2-4-16)13-20(15-5-9-22-10-6-15)18(25)24(19(26)23-20)17-7-11-27-12-8-17/h1-4,15,17,22H,5-13H2,(H,23,26)
• InChIKey: VSMCDMXEWJBZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-3-(oxan-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-3-(oxan-4-yl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-piperidin-4-yl-3-(tetrahydro-2H-pyran-4-yl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.969434
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9383374
• LogD (pH = 7.4): -1.2680417
• Log P: 0.8872237
• 摩尔折射率: 98.6867 cm^3
• 极化性: 38.266357 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.45
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4