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

• ChemBase编号: 641927
• 分子式: C27H28FN3O4
• 平均质量: 477.5273232
• 单一同位素质量: 477.20638461
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C#Cc2ccccc2)CC1)Cc1ccc(F)cc1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccc(cc1)F)C1CCN(CC1)C(=O)C#Cc1ccccc1
• InChI: InChI=1S/C27H28FN3O4/c1-35-18-17-31-25(33)27(29-26(31)34,19-21-7-10-23(28)11-8-21)22-13-15-30(16-14-22)24(32)12-9-20-5-3-2-4-6-20/h2-8,10-11,22H,13-19H2,1H3,(H,29,34)
• InChIKey: UKRALKDSKZIAFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.46835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2600765
• LogD (pH = 7.4): 3.2597146
• Log P: 3.2600813
• 摩尔折射率: 126.6252 cm^3
• 极化性: 48.99393 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -5.78
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7