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

• ChemBase编号: 461447
• 分子式: C28H28FN3O4
• 平均质量: 489.5380232
• 单一同位素质量: 489.20638461
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C#Cc2ccccc2)CC1)Cc1ccc(F)cc1)C1CCOC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)C1COCC1)C1CCN(CC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C28H28FN3O4/c29-23-9-6-21(7-10-23)18-28(26(34)32(27(35)30-28)24-14-17-36-19-24)22-12-15-31(16-13-22)25(33)11-8-20-4-2-1-3-5-20/h1-7,9-10,22,24H,12-19H2,(H,30,35)
• InChIKey: UNOPIZBYGUUWCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.439092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2082782
• LogD (pH = 7.4): 3.207891
• Log P: 3.2082832
• 摩尔折射率: 129.1918 cm^3
• 极化性: 50.10968 Å^3
• 极化表面积: 78.95 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: 1.76
• LOG S: -6.47
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6